1,2-二氢-3H-1,2,4-三氮唑-3-酮 | 930-33-6

• 物质功能分类: 医药中间体 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 1,2-二氢-3H-1,2,4-三氮唑-3-酮
• 中文别名: 1,2-二氢-3H-1,2,4-三唑-3-酮
• 英文名称: 2,4-dihydro-1,2,4-triazol-3-one
• 英文别名: 2,4-dihydro-3H-1,2,4-triazol-3-one；4,5-dihydro-1H-1,2,4-triazol-5-one；1,4-dihydro-1,2,4-triazol-5-one；1H-1,2,4-triazol-5(4H)-one；3-oxo-2,3-dihydro-4H-1,2,4-triazole；1,2-Dihydro-3H-1,2,4-triazol-3-one
• CAS: 930-33-6
• 化学式: C₂H₃N₃O
• mdl: MFCD00457963
• 分子量: 85.0653
• InChiKey: LZTSCEYDCZBRCJ-UHFFFAOYSA-N

物化性质

• 熔点：
  234-235 °C
• 沸点：
  270℃[at 101 325 Pa]
• 密度：
  1.81±0.1 g/cm3(Predicted)
• 溶解度：
  DMSO（少量）、甲醇（轻微、超声处理）
• LogP：
  0 at 35℃
• 物理描述：
  OtherSolid

计算性质

• 辛醇/水分配系数(LogP)：
  -0.8
• 重原子数：
  6
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  53.5
• 氢给体数：
  2
• 氢受体数：
  2

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：
  室温和干燥环境下使用。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1,2,4-Triazolin-3-one
Synonyms: 1,2-Dihydro-3H-1,2,4-triazole-3-one; 1H-1,2,4-Triazol-3(2H)-one

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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: 1,2,4-Triazolin-3-one
CAS number: 930-33-6

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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: C2H3N3O
Molecular weight: 85.1

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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：

  1,2-二氢-3H-1,2,4-三氮唑-3-酮 在 硫酸 、 硝酸 作用下， 生成 1,2-二氢-5-硝基-3H-1,2,4-三唑-3-酮
  参考文献：
  名称：

  NTO结构和振动光谱的理论和实验研究

  摘要：

  摘要 通过从头算分子轨道计算在 Hartree-Fock 确定了高爆炸药 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) 的结构和振动光谱。和二阶 Moller-Plesset 能级和密度泛函理论 (B3LYP)。分子的实验频率已由纯 NTO 薄膜和在 21 K 下在氩基质中分离的 NTO 分子的红外光谱确定。基于 MP2/6–311G** 的计算结果获得了气相 NTO 的力场等级。此外，使用 NTO 薄膜的实验振动频率和按比例缩放的 ab initio 振动频率构建了固态 NTO 的力场。

  DOI：

  10.1016/s0022-2860(96)09343-x
• 作为产物：
  描述：

  3-氨基-1,2,4-三氮唑 在 硫酸 、 sodium nitrite 作用下， 以 水 为溶剂， 反应 2.0h， 生成 1,2-二氢-3H-1,2,4-三氮唑-3-酮
  参考文献：
  名称：

  농축된 황산 매질 중의 ＯＴＡ 용액을 수득하는 방법, 상기 용액 및 ＯＮＴＡ의 제조 방법

  摘要：

  该专利涉及一种制备含有浓缩硫酸中1,2,4-三唑-5-醌(3)(OTA)的溶液的方法(其中该方法使用3-氨基-1,2,4-三唑(1)(ATA)作为OTA(3)的前体)，以及涉及该溶液和从该溶液制备3-硝基-1,2,4-三唑-5-醌(4)(ONTA)的方法。

  公开号：

  KR20160028405A

文献信息

• 甾体类化合物、用途及其制备方法
  申请人：成都康弘药业集团股份有限公司

  公开号：CN111410678B

  公开（公告）日：2023-02-28

  本发明涉及甾体类化合物、用途及其制备方法；预期该类化合物能够有效的治疗精神神经类疾病，具有良好的活性效力、药代动力学(PK)性能、口服生物利用度、稳定性、安全性、清除率和/或代谢性能等。
• Regioselective synthesis of 1,2,4-triazol-3(2H)-ones and their 3(2H)-thiones: Kinetic studies and selective pyrolytic deprotection
  作者：Nouria A. Al-Awadi、Yehia A. Ibrahim、Kamini Kaul、Hicham Dib

  DOI：10.1002/hc.10086

  日期：——

  deprotection of 2-ethyl and 2-cyanoethyl-4-arylidenimino-1,2,4-triazol-3(2H)-ones and their 3(2H)-thiones was studied by flash vacuum pyrolysis. This study is useful in regioselective synthesis of 2- and 4-substituted 1,2,4-triazoles of potential biological applications. The kinetic results and product analysis lend support to a reaction pathway involving a six-membered transition state. © 2003 Wiley Periodicals

  通过快速真空热解研究了 2-乙基和 2-氰基乙基-4-芳基亚氨基-1,2,4-三唑-3(2H)-ones 和它们的 3(2H)-硫酮的选择性热解脱保护。该研究可用于区域选择性合成具有潜在生物学应用的 2-和 4-取代的 1,2,4-三唑。动力学结果和产物分析支持涉及六元过渡态的反应途径。© 2003 Wiley Periodicals, Inc. 杂原子化学 14:50–55, 2003; 在线发表于 Wiley InterScience (www.interscience.wiley.com)。DOI 10.1002/hc.10086
• Compound design guidelines for evading the efflux and permeation barriers of Escherichia coli with the oxazolidinone class of antibacterials: Test case for a general approach to improving whole cell Gram-negative activity
  作者：Andrew Spaulding、Khuloud Takrouri、Pornachandran Mahalingam、Dillon C. Cleary、Harold D. Cooper、Paola Zucchi、Westley Tear、Bilyana Koleva、Penny J. Beuning、Elizabeth B. Hirsch、James B. Aggen

  DOI：10.1016/j.bmcl.2017.10.018

  日期：2017.12

  Previously we reported the results from an effort to improve Gram-negative antibacterial activity in the oxazolidinone class of antibiotics via a systematic medicinal chemistry campaign focused entirely on C-ring modifications. In that series we set about testing if the efflux and permeation barriers intrinsic to the outer membrane of Escherichia coli could be rationally overcome by designing analogs

  先前，我们报告了通过完全专注于C环修饰的系统性药物化学活动，努力提高恶唑烷酮类抗生素中革兰氏阴性抗菌活性的结果。在该系列文章中，我们着手测试是否可以通过设计类似物使其驻留在与革兰氏阴性活性相关的特定特性范围内来合理地克服大肠杆菌外膜固有的外排和渗透障碍：i）低分子量（<400）， ii）高极性（clogD 7.4<1），和iii）pH 7.4时的两性离子特性。实际上，我们观察到只有存在于这些限制范围内的类似物才能克服这些障碍。本文中，我们报告了一项平行努力的结果，出于相同的目的，我们探索了支架中所有三个环的结构变化。针对大肠杆菌和金黄色葡萄球菌的诊断MIC板测试了化合物菌株以确定结合结构修饰在克服OM障碍和弥合物种之间的效力差距方面的影响。结果表明，将带电荷的部分分布在两个环上也有利于避免外膜屏障。重要的是，对由此和先前研究获得的结构-渗透关系（SPR）进行的分析表明，除分子量，极性和两性
• Non-Nucleoside reverse transcriptase inhibitors
  申请人：Elworthy Todd Richard

  公开号：US20090012034A1

  公开（公告）日：2009-01-08

  Compounds of formula I, wherein R 1 , R 2 , R 3 , X and Ar, are as defined herein or pharmaceutically acceptable salts thereof, inhibit HIV-1 reverse transcriptase and afford a method for prevention and treatment of HIV-1 infections and the treatment of AIDS and/or ARC. The present invention also relates to compositions containing compounds of formula I useful for the prevention and treatment of HIV-1 infections and the treatment of AIDS and/or ARC.

  公式I的化合物，其中R1、R2、R3、X和Ar如本文所定义或其药学上可接受的盐，抑制HIV-1逆转录酶，并提供一种预防和治疗HIV-1感染以及治疗艾滋病和/或ARC的方法。本发明还涉及含有公式I化合物的组合物，用于预防和治疗HIV-1感染以及治疗艾滋病和/或ARC。
• [EN] GPR139 RECEPTOR MODULATORS<br/>[FR] MODULATEURS DU RÉCEPTEUR GPR139
  申请人：BLACKTHORN THERAPEUTICS INC

  公开号：WO2021127459A1

  公开（公告）日：2021-06-24

  Compounds are provided that modulate the GPR139 receptor, compositions containing the same, and to methods of their preparation and use for treatment of a malcondition wherein modulation of the GPR139 receptor is medically indicated or beneficial. Such compounds have the structure of Formula (I): or a pharmaceutically acceptable isomer, racemate, hydrate, solvate, isotope, or salt thereof, wherein R1, R4, R5, R9, R10, Q6, Q7, and Q12 are as defined herein.

  提供了调节GPR139受体的化合物，含有这些化合物的组合物，以及它们的制备和用于治疗GPR139受体调节在医学上指示或有益的疾病的方法。这些化合物具有以下结构的化学式（I）：或其药学上可接受的异构体、拉克酸盐、水合物、溶剂化合物、同位素或盐，其中R1、R4、R5、R9、R10、Q6、Q7和Q12如本文所定义。

表征谱图