1H-1,2,4-triazole-3,5-dicarboxylic acid | 34550-41-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1H-1,2,4-triazole-3,5-dicarboxylic acid
• 英文别名: 4H-1,2,4-triazole-3,5-dicarboxylic acid；1,2,4-triazole-3,5-dicarboxylic acid；1H-[1,2,4]triazole-3,5-dicarboxylic acid；1,2,4-Triazol-dicarbonsaeure-(3,5)
• CAS: 34550-41-9
• 化学式: C₄H₃N₃O₄
• mdl: MFCD20621118
• 分子量: 157.086
• InChiKey: UJXWDYHVZBKHMB-UHFFFAOYSA-N

物化性质

• 沸点：
  643.9±38.0 °C(Predicted)
• 密度：
  1.981±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.3
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  116
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1H-1,2,4-triazole-3,5-dicarboxylic acid 以0%的产率得到
  参考文献：
  名称：

  Melani F., Cecchi L., Colotta V., Catarzi D., Filacchioni G., J. Heterocycl. Chem., 29 (1992) N 4, S 819-823

  摘要：

  DOI：

文献信息

• [EN] SUBSTITUTED PYRAZINE CARBOXAMIDE DERIVATIVES AS PROSTAGLANDIN EP3 RECEPTOR ANTAGONISTS<br/>[FR] DÉRIVÉS DE PYRAZINE CARBOXAMIDE SUBSTITUÉS UTILISÉS EN TANT QU'ANTAGONISTES DU RÉCEPTEUR DE LA PROSTAGLANDINE EP3
  申请人：BAYER AG

  公开号：WO2021094210A1

  公开（公告）日：2021-05-20

  The invention relates to substituted pyrazine carboxamide derivatives of formula (I) and to processes for their preparation, and also to their use for preparing medicaments for the treatment and/ or prophylaxis of diseases, in particular cardiovascular disorders, preferably thrombotic or thromboembolic disorders, and diabetes, and also urogenital and ophthalmic disorders.

  这项发明涉及公式（I）的取代吡嗪羧酰胺衍生物，以及它们的制备方法，还涉及它们用于制备治疗和/或预防疾病的药物，特别是心血管疾病，优选为血栓性或血栓栓塞性疾病，糖尿病，以及泌尿生殖和眼科疾病。
• Self-assembly of novel manganese (II) compounds based on bifunctional-group ligands: Synthesis, structures, and magnetic properties
  作者：Juan-zhi Yan、Li-ping Lu、Miao-li Zhu、Si-si Feng

  DOI：10.1016/j.jssc.2018.03.035

  日期：2018.6

  5-tetracarboxylic acid) possess layer structures with Hdctrz2− linkers (2) and Mn(II)-pbtrz-Mn(II) building blocks periodically extended by μ-btca4− connectors (3); [Mn(pbtrz)]n·nOAc·nOH (4) shows a 3D diamond-shaped cationic framework with the anion void volume of 49.2%. Nitrogenous bases are used as the auxiliary ligand in compound 3 and the temple ligand in compounds 1, 2, and 4. Compounds 1–4 show antiferromagnetic

  通过使锰盐，三唑衍生物和辅助试剂在水溶液或混合溶剂中通过常规或水热反应进行反应，可获得四种锰（II）化合物。X射线晶体结构分析显示中性0D化合物[Mn（Hmctrz）2（H 2 O）2 ]（1）（H 2 mctrz = 1 H -1,2,4-三唑-3-羧酸）显示一个中心对称的单核八面体实体有两个Hmctrz -阴离子和两个水分子; 两个中性二维簇[Mn（Hdctrz）（H 2 O）2 ] n（2）（H 3 dctrz = 1 H-1,2,4-三唑-3,5-二羧酸）和[Mn 2（pbtrz）（btca）] n ·4nH 2 O（3）（pbtrz = 1,3-双（1,2,4-三唑-1-基） -丙烷＆H 4 BTCA =苯-1,2,4,5-四羧酸）与具有层Hdctrz结构2 -的连接体（2）和Mn（II）-pbtrz锰（II）积木周期性通过μ- btca 4 −连接器（3）扩展; [Mn（pbtrz）]
• Synthesis and characterisation of Mn(ii), Co(ii) and Cd(ii) coordination polymers of 1,2,4-triazole-3, 5-dicarboxylic acid
  作者：Qi Ma、Miaoli Zhu、Liping Lu、Sisi Feng、Tianwei Wang

  DOI：10.1039/c000940g

  日期：——

  Three new coordination polymers ([Mn3(dctrz)2(H2O)8]n (1), [Co(Hdctrz)(H2O)3]n (2) and [Cd(Hdctrz)(H2O)2]n (3), H3dctrz, 1-H-1,2,4-triazole-3,5-dicarboxylic acid) based on the self-assembly of Mn2+, Co2+ and Cd2+ ions with H3dctrz have been synthesized and characterized by single crystal X-ray diffraction analysis. Variable temperature magnetic studies are investigated for complexes 1 and 2. Complex 1 is assembled into a one-dimensional molecular chain via trinuclear units formed from two dctrz anion bridges and eight coordination waters. In 2, the central Co2+ cations with six-coordinated octahedron geometry are bridged by Hdctrz anions to form one-dimensional zigzag chain structures. Complex 3 displays a 2D rhombus grid-like architecture with a (4, 4) topology, achieved through Hdctrz anion bridges. Both complexes 1 and 2 exhibit S = 5/2 (Mn2+) and S = 3/2 (Co2+) spin Heisenberg chains with alternating and regular magnetic sequences. Variable temperature (1.8–300 K) magnetic studies indicate weak antiferromagnetic coupling between the metal centres in complexes 1 and 2.

  三种新型配位聚合物（[Mn3(dctrz)2(H2O)8]n (1)、[Co(Hdctrz)(H2O)3]n (2) 和 [Cd(Hdctrz)(H2O)2]n (3) , H3dctrz, 1-H-1,2,4-三唑-3,5-二羧酸）基于 Mn2+、Co2+ 和 Cd2+ 离子与 H3dctrz 的自组装已合成并通过单晶 X 射线衍射分析进行表征。对配合物 1 和 2 进行了变温磁性研究。配合物 1 通过由两个 dctrz 阴离子桥和八个配位水形成的三核单元组装成一维分子链。在图2中，具有六配位八面体几何形状的中心Co2+阳离子通过Hdctrz阴离子桥接形成一维之字形链结构。 Complex 3 显示了一个 2D 菱形网格状架构，具有 (4, 4) 拓扑，通过 Hdctrz 阴离子桥实现。配合物 1 和 2 均表现出 S = 5/2 (Mn2+) 和 S = 3/2 (Co2+) 自旋海森堡链，具有交替和规则的磁序列。变温 (1.8–300 K) 磁性研究表明配合物 1 和 2 中金属中心之间的反铁磁耦合较弱。
• Spontaneous asymmetric crystallization of a quartz-type framework from achiral precursors
  作者：Wenxu Zheng、Yongqin Wei、Xueying Xiao、Kechen Wu

  DOI：10.1039/c2dt12238c

  日期：——

  An enantioenriched three-dimensional quartz-type framework [Ni1.5(tzdc)(H2O)3]·3H2O}n (H3tzdc = 4H-1,2,4-triazole-3,5-dicarboxylic acid) possessing chiral channels is obtained through spontaneous asymmetric crystallization without any enantiopure additive.

  在不添加任何对映体纯度添加剂的情况下，通过自发不对称结晶获得了具有手性通道的对映体富集三维石英型框架 [Ni1.5(tzdc)(H2O)3]-3H2O}n （H3tzdc = 4H-1,2,4-三唑-3,5-二羧酸）。
• Spectroscopic and redox properties of RhIIIRuII and RuIIRuII complexes derived from 2,2′-bipyridine, pyrazole-3,5-bis(benzimidazole) and 1,2,4-triazole-3,5-dicarboxylic acid as bridging ligands
  作者：Sujoy Baitalik、Bula Dutta、Kamalaksha Nag

  DOI：10.1016/j.poly.2003.09.035

  日期：2004.3

  The heterovalent heterodinuclear complex [(bpy)(2)Ru-II(H(2)pzbzim)Rh-III(bpy)(2)](ClO4)(4)(.)3H(2)O (1) and the isovalent homodinuclear complex [(bpy)(2)Ru-II(trzdc)Ru-II(bpy)(2)](ClO4) (.) 5H(2)O (2), where H(3)pzbzim = pyrazole-3,5-bis(benzimidazole), H(3)trzdc = 1,2,4-triazole-3,5-dicarboxylic acid and bpy = 2,2'-bipyridine, have been synthesized and spectroscopically characterized. Complex I undergoes one electron oxidation at 1.20 V (versus Ag/AgCl) in acetonitrile, while for complex 2, two stepwise oxidations occur at 0.63 and 0.81 V with the comproportionation constant K-c, for the equilibrium (RuRuII)-Ru-II + (RuRuIII)-Ru-III reversible arrow 2Ru(II)Ru(III), equal to 1, 11 X 10(3) at 298 K. The acid dissociation constants of the benzimidazole moieties of complex I have been determined in acetonitrile-water (3:2) by spectrophotometric titrations. Both complexes I and 2 exhibit luminescence spectra and the quantum yields obtained for methanol-ethanol (1:4) glass (at 77 K) are phi = 3.1 X 10(-2) for I and 3.5 x 10(-2) for 2. (C) 2003 Elsevier Ltd. All rights reserved.