3-(1-1,2,4-三氮唑)苯甲酸 | 167626-64-4

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 3-(1-1,2,4-三氮唑)苯甲酸
• 中文别名: 3-(1,2,4-三氮唑-1-基)苯甲酸
• 英文名称: 3-(1,2,4-triazol-1-yl)-benzoic acid
• 英文别名: 3-(1H-1,2,4-triazol-1-yl)benzoic Acid；3-(1,2,4-triazol-1-yl)benzoic acid
• CAS: 167626-64-4
• 化学式: C₉H₇N₃O₂
• 分子量: 189.173
• InChiKey: SZKWCOCFEIVCAB-UHFFFAOYSA-N

物化性质

• 熔点：
  262 °C

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  68
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2933990090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  室温且干燥

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-(1H-1,2,4-Triazol-1-yl)benzoic acid
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 3-(1H-1,2,4-Triazol-1-yl)benzoic acid
CAS number: 167626-64-4

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C9H7N3O2
Molecular weight: 189.2

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  lead(II) nitrate 、 3-(1-1,2,4-三氮唑)苯甲酸 以 水 为溶剂， 反应 48.0h， 以42%的产率得到[Pb(3-(1,2,4-triazol-1-yl)-benzoate)₂]_n
  参考文献：
  名称：

  Physical characterizations, Hirshfeld surface analysis and luminescent properties of Cd(II) and Pb(II) coordination polymers based on 3-(1,2,4-triazol-1-yl)-benzoic acid

  摘要：

  Two novel coordination polymers, namely, [Cd(3-tba)(HCOO)](n )(1) and [Pb(3-tba)(2)](n) (2) (3-Htba = 3-(1,2,4-triazol-1-yl)-benzoic acid), were synthesized under solvothermal conditions. The structures of 1 and 2 were characterized via elemental analysis, infrared spectroscopy, X-ray powder diffraction, and single-crystal X-ray diffraction methods. According to structural analyses, in complex 1, the 3-tba - ligands act as mu(2)-linkers to connect the adjacent [Cd(HCOO)](n)(+) layers into a 3D pillared-layer framework with a 6-connected (4(8).6(7)) topology. In complex 2, Pb(II) atoms are doubly bridged by 3-tba(-) ligands to form a 1D infinite chain, and the chains are further connected by intermolecular C -H center dot center dot center dot O and C - H center dot center dot center dot N hydrogen bonds to form a 2D zigzag layer structure. The 3D Hirshfeld surfaces and 2D fingerprint plots were used to further investigate the intermolecular interactions of complex 2. In addition, the electronic spectra, luminescence properties and thermal stabilities of the two synthesized complexes were investigated in detail.

  DOI：

  10.1016/j.ica.2020.119657
• 作为产物：
  描述：

  1H-1,2,4-三唑 、 3-碘苯甲酸乙酯 在 copper(l) iodide 、 caesium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以10 g的产率得到3-(1-1,2,4-三氮唑)苯甲酸
  参考文献：
  名称：

  [EN] HERBICIDAL BENZOXAZINES
  [FR] BENZOXAZINES HERBICIDES

  摘要：

  Disclosed are compounds of Formula (I), including all stereoisomers,N-oxides, and salts thereof, agricultural compositions containing them and their use as herbicides A is a 5- or 6-membered heterocyclic ring, containing ring members selected from carbon atoms and up to 4 heteroatoms independently selected from up to 2 O, up to 2 S and up to 4 N atoms, one or two carbon or sulfur ring members of the heterocycle can optionally be in the oxidized form of a carbonyl, sulfonyl, sulfinyl moiety, said ring bound to the remainder of Formula (1) through a carbon atom or a heteroatom, and optionally substituted with 1 to 4 R1; and R1a, R1b, R2, R3a, R3b, R4a,R4b, X1, X2, n, p and q are as defined in the disclosure.

  公开号：

  WO2024015425A1

文献信息

• Monoacylglycerol Lipase Modulators
  申请人：Janssen Pharmaceutica NV

  公开号：US20200102303A1

  公开（公告）日：2020-04-02

  Fused compounds of Formula (I) and Formula (II), pharmaceutical compositions containing them, methods of making them, and methods of using them including methods for treating disease states, disorders, and conditions associated with MGL modulation, such as those associated with pain, psychiatric disorders, neurological disorders (including, but not limited to major depressive disorder, treatment resistant depression, anxious depression, bipolar disorder), cancers and eye conditions. Wherein R 1 , R 2 , R 2a , R 3 , R 3a , R 4 , and R 4a are defined herein.

  化合物的结构式（I）和结构式（II），含有它们的药物组合物，制备它们的方法，以及使用它们的方法，包括用于治疗与MGL调节相关的疾病状态、紊乱和病况的方法，例如与疼痛、精神障碍、神经障碍（包括但不限于重性抑郁障碍、治疗抵抗性抑郁症、焦虑性抑郁症、躁郁症）、癌症和眼部疾病相关的方法。 其中R1、R2、R2a、R3、R3a、R4和R4a在此处定义。
• [EN] PYRIDINESULFONAMIDE DERIVATIVES AS TRAP1 MODULATORS AND USES THEREOF<br/>[FR] DÉRIVATIFS DE PYRIDINESULFONAMIDE POUVANT ÊTRE UTILISÉS COMME MODULATEURS TRAP1 ET LEURS UTILISATIONS
  申请人：AMATHUS THERAPEUTICS INC

  公开号：WO2021188907A1

  公开（公告）日：2021-09-23

  The present disclosure provides compounds of Formula (I): and pharmaceutically acceptable salts, solvates, hydrates, polymorphs, co-crystals, tautomers, stereoisomers, isotopically labeled compounds, and prodrugs thereof. The provided compounds may be tumor necrosis factor ("TNF") receptor associated protein 1 ("TRAP1") modulators (e.g., TRAP1 activators). The provided compounds may also rescue the activity in PTEN-induced kinase 1 ("PINK1") loss of function contexts. The provided compounds may also improve mitochondrial health, function, quality, quantity, and/or activity, and/or reduce the production of reactive oxygen species. The provided compounds may also refold or solubilize aggregated or misfolded proteins such as a-synuclein. The present disclosure also provides pharmaceutical compositions comprising the provided compounds; kits comprising the provided compounds or pharmaceutical compositions; and methods of using the provided compounds and pharmaceutical compositions (e.g., for treating a disease in a subject in need thereof).

  本公开提供了化合物的化学式（I）和药学上可接受的盐、溶剂化合物、水合物、多晶型、共晶体、互变异构体、立体异构体、同位素标记化合物以及其前药。所提供的化合物可能是肿瘤坏死因子（"TNF"）受体相关蛋白1（"TRAP1"）调节剂（例如，TRAP1激活剂）。所提供的化合物还可能恢复PTEN诱导的激酶1（"PINK1"）功能丧失情况下的活性。所提供的化合物还可能改善线粒体的健康、功能、质量、数量和/或活性，和/或减少活性氧自由基的产生。所提供的化合物还可能对聚集或错误折叠的蛋白质（如α-突触核蛋白）进行重折叠或溶解。本公开还提供了包括所提供化合物的药物组合物；包括所提供化合物或药物组合物的试剂盒；以及使用所提供的化合物和药物组合物的方法（例如，用于治疗需要的受试者的疾病）。
• Four supramolecular transition metal(II) complexes based on triazole-benzoic acid derivatives: crystal structure, Hirshfeld surface analysis, and spectroscopic and thermal properties
  作者：Da-Wei Wang、Tao Wang、Lin Du、Jie Zhou、Tong Yan、Qi-Hua Zhao

  DOI：10.1007/s11224-018-1084-6

  日期：2018.8

  crystal X-ray diffraction reveals that complexes 1–3 are isostructural and they crystallize in the orthorhombic space group of Pbca, while complex 4 belongs to triclinic system with Pī space group. Based on different intermolecular hydrogen bonding and π···π stacking interactions, complexes 1–4 further assembled into 3D supramolecular frameworks. Hirshfeld surface analysis was used to further study the intermolecular

  四种新配合物 [M(3-tba)2(H2O)4] (1-3) 和 [Co(4-tba)2( )4] (4) M = Zn (1), Ni (2) , Co (3), 3-Htba = 3-(1H-1,2,4-triazol-1-yl)苯甲酸，4-Htba = 4-(1H-1,2,4-triazol-1-yl) )苯甲酸}已在溶剂热条件下合成，并通过单晶 X 射线衍射进行结构表征。配合物 1-4 也可通过元素分析、X 射线粉末衍射、IR 和电子光谱法测定。单晶 X 射线衍射表明配合物 1-3 是同构的，它们在 Pbca 的正交空间群中结晶，而配合物 4 属于具有 Pī 空间群的三斜晶系​​。基于不同的分子间氢键和π···π堆积相互作用，配合物1-4进一步组装成3D超分子框架。Hirshfeld 表面分析用于进一步研究复合物的分子间相互作用。热重分析 (TGA) 表明这些配合物具有良好的热稳定性，差示扫描量热法
• [EN] COMPOUNDS<br/>[FR] COMPOSÉS
  申请人：AMURA THERAPEUTICS LTD

  公开号：WO2009112839A1

  公开（公告）日：2009-09-17

  A first aspect of the invention relates to a compound of formula (I), or a pharmaceutically acceptable salt, hydrate, complex or pro-drug thereof, wherein: R3 is selected from cyclopentyl and cyclohexyl; R9 is a substituted 5 or 6-membered aryl or heteroaryl group or a 6,5- or 6,6-fused biaryl or heterobiaryl group. Compounds of formula (I) exhibit surprisingly high dual efficacies for human cathepsin S and K and are useful for the treatment of rheumatoid arthritis, osteoarthritis, chronic obstructive pulmonary disease (COPD), atherosclerosis, cardiovascular diseases which exhibit significant damage and remodeling of extracellular matrix (ECM) and chronic pain.

  本发明的第一个方面涉及公式(I)的化合物，或其药学上可接受的盐、水合物、复合物或前药，其中：R3选自环戊基和环己基；R9是取代的5或6成员芳基或杂芳基或6,5-或6,6-融合的双芳基或双杂芳基。公式(I)的化合物表现出对人类卡特普汀S和K的惊人双重功效，并可用于治疗类风湿性关节炎、骨关节炎、慢性阻塞性肺病（COPD）、动脉粥样硬化、心血管疾病，这些疾病表现出显着的细胞外基质（ECM）的损伤和重塑以及慢性疼痛。
• [EN] FURO [3, 2-B] PYRR0L-3-0NES AS CATHEPSIN S INHIBITORS<br/>[FR] FURO[3,2-B]PYRROL-3-ONES EN TANT QU'INHIBITEURS DE CATHÉPSINE S
  申请人：AMURA THERAPEUTICS LTD

  公开号：WO2009112826A1

  公开（公告）日：2009-09-17

  A first aspect of the invention relates to a compound of formula (I), or a pharmaceutically acceptable salt, hydrate, complex or pro-drug thereof, wherein: one of R3 and R4 is H, and the other is selected from C1-6-alkyl, C1-6-haloalkyl, C1-6- alkoxy, and C6-12-aralkyl; or R3 and R4 are each independently selected from C1-6-aIkyl and halo; R9 is a substituted 5 or 6-membered aryl or heteroaryl group or a 6,5- or 6,6-fused biaryl or heterobiaryl group. Compounds of formula (I) exhibit surprisingly high efficacies for human cathepsin S, excellent selectivity verses other mammalian cathepsins and are useful for treatment of diseases such as rheumatoid arthritis, multiple sclerosis, myasthenia gravis, transplant rejection, diabetes, Sjogrens syndrome, Grave's disease, systemic lupus erythematosis, osteoarthritis, psoriasis, idiopathic thrombocytopenic purpura, allergic rhinitis, asthma, atherosclerosis, obesity, chronic obstructive pulmonary disease and chronic pain.

  本发明的第一个方面涉及式（I）的化合物，或其药学上可接受的盐，水合物，复合物或前药，其中：R3和R4中的一个为H，另一个选自C1-6烷基，C1-6卤代烷基，C1-6烷氧基和C6-12芳基烷基; 或R3和R4各自独立地选自C1-6烷基和卤素; R9是取代的5或6成员芳基或杂芳基或6,5-或6,6-融合的双芳基或双杂芳基。式（I）的化合物表现出对人类卡特普辛S的惊人高效性，对其他哺乳动物卡特普辛具有优异的选择性，并可用于治疗风湿性关节炎，多发性硬化症，重症肌无力，移植排斥反应，糖尿病，Sjogrens综合症，Grave病，系统性红斑狼疮，骨关节炎，银屑病，特发性血小板减少性紫癜，过敏性鼻炎，哮喘，动脉粥样硬化，肥胖症，慢性阻塞性肺疾病和慢性疼痛等疾病的治疗。