(4-amino-1,2,4-triazole-3,5-diyldithio)diacetic acid | 21532-06-9

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: (4-amino-1,2,4-triazole-3,5-diyldithio)diacetic acid
• 英文别名: 3,5-dicarboxymethylthio-4-amino-4,1,2-triazole；(4-amino-4H-[1,2,4]triazole-3,5-diylbissulfanyl)-bis-acetic acid；(4-amino-4H-[1,2,4]triazole-3,5-diyldimercapto)-di-acetic acid；(4-Amino-4H-[1,2,4]triazol-3,5-diyldimercapto)-di-essigsaeure；3,5-Di-carboxymethylmercapto-4-amino-1,2,4-triazol
• CAS: 21532-06-9
• 化学式: C₆H₈N₄O₄S₂
• 分子量: 264.286
• InChiKey: BJMMSCNTBPQZHE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.65
• 重原子数：
  16.0
• 可旋转键数：
  6.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  131.33
• 氢给体数：
  3.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  nickel(II) acetate tetrahydrate 、 (4-amino-1,2,4-triazole-3,5-diyldithio)diacetic acid 以 甲醇 为溶剂， 生成
  参考文献：
  名称：

  Keshari, B.N.; Mishra, L.K., Journal of the Indian Chemical Society, 1980, vol. 57, p. 279 - 281

  摘要：

  DOI：
• 作为产物：
  描述：

  氯乙酸 、 alkaline earth salt of/the/ methylsulfuric acid 在 sodium hydroxide 作用下， 生成 (4-amino-1,2,4-triazole-3,5-diyldithio)diacetic acid
  参考文献：
  名称：

  Sandstroem,J., Acta Chemica Scandinavica (1947), 1961, vol. 15, p. 1295 - 1302

  摘要：

  DOI：

文献信息

• Synthesis, Crystal Structure, and Luminescent Properties of a Novel Cadmium Coordination Polymer
  作者：Yong He、Wen-Juan Chu、Lu-Meng Duan、Yao-Ting Fan、Hong-Wei Hou

  DOI：10.1080/15533174.2012.680113

  日期：2012.10.1

  A novel cadmium metal-organic coordination polymer, namely Cd(atda)(3-abpt)(H2O)·2H2O (H2atda = (4-amino-1,2,4-triazole-3,5-diyldithio) diacetic acid, 3-abpt = 4-amino-3,5-bis(3-pyridyl)-1,2,4-triazole)), has been obtained under hydrothermal conditions by the reaction of cadmium salts with two kinds of organic ligands, characterized by single-crystal X-ray diffraction analysis, elemental analysis,

  一种新型的镉金属-有机配位聚合物Cd（atda）（3-abpt）（H 2 O）·2H 2 O（H 2 atda =（4-amino-1,2,4-三唑-3,5-二水合条件下，镉盐与两种碳酸氢钠反应制得了3-abpt = 4-amino-3,5-bis（3-pyridyl）-1,2,4-triazole）的二乙二硫基二乙酸）。有机配体，其特征在于单晶X射线衍射分析，元素分析和热重分析。结构分析表明，复合体具有二维蜂窝网络。另外，该复合物在室温下在固态下显示出强荧光。
• Synthesis, Crystal Structure, and Characterization of a New Zinc Complex with Flexible Ligand (4-Amino-1,2,4-triazole-3,5-diyldithio)diacetic Acid and 4,4′-Bipyridine
  作者：Mingcai Yin、Chaojun Wu、Xiumin Yang、Yuting Wang、Yaoting Fan

  DOI：10.1080/15533174.2010.522546

  日期：2010.11.30

  A new zinc coordination polymer, [Zn(atda)(4,4'-bipy)]n (H2atda = (4-amino-1,2,4-triazole-3,5-diyldithio)diacetic acid, 4,4'-bipy = 4,4'-bipyridine), was synthesized by rheological phase reaction method and characterized by elemental analysis, IR, UV and single-crystal X-ray diffraction. The results reveal that it possesses three-dimensional (3D) solid-state structure. The Zn(II) inos are interlinked by bridging of atda2 ligands and 1D [Zn(atda)]n double chains are constructed, which are further connected together by the coordination of 4,4'-bipy molecules and 2D double layered structure are generated. Hydrogen-bonding interaction exists between the layers, resulting in the formation of 3D supramolecular structure. In addition, thermal stability and fluorescent property were studied.
• Two New Nickel(II) Complexes of (4-Amino-1,2,4-triazole-3,5-diyldithio)diacetic Acid: Syntheses, Crystal Structures and Characterizations
  作者：Xiu-Min Yang、Ming-Cai Yin、De-Gang Ding、Yao-Ting Fan

  DOI：10.1080/15533170802683131

  日期：2009.3.4

  Two new complexes [Ni(phen)(H2O)4] (atda)(H2O)5 (1) and [Ni2(4,4' -bipy)2(H2O)8] (atda)2 (2) (where H2atda = (4-amino-1,2,4-triazole-3,5-diyldithio)diacetic acid, phen = 1,10-phenanthroline, 4,4' -bipy = 4,4' -bipyridine) have been synthesized and characterized by elemental analysis, IR, UV, thermogravimetric analysis and X-ray diffraction technique. X-ray structural analyses reveal that the two complexes are both three-dimensional (3D) supramolecular structures and possess similar structural characters. The Ni(II) centers are both in distorted octahedral coordination environments, six-coordinated by four water molecules and two nitrogen atoms from a 1,10-phenanthroline molecule or two 4,4' -bipyridine molecules. The atda2 - ligands do not coordinate to the Ni(II) centers, but only exist as counter anions, forming hydrogen bonds with coordinated or uncoordinated water molecules. Various hydrogen-bonding interactions play an important role in the assembly of three-dimensional supramolecular architectures.
• Wangel, 1958, vol. 39, p. 73,74,76
  作者：Wangel

  DOI：——

  日期：——
• Synthesis, Crystal Structure, and Characterization of Two New Zinc(II) Complexes With (4-Amino-1,2,4-triazole- 3,5-diyldithio)diacetic Acid and N-Containing Ligands
  作者：Mingcai Yin、Hairong Wang、Chaojun Wu、Xiumin Yang、Yaoting Fan

  DOI：10.1080/15533174.2012.680120

  日期：2012.10.1

  Two new complexes, [Zn(phen)(H2O)(4)]center dot(atda)center dot(H2O)(5) (1) and [Zn(4,4'-bipy)(2)(H2O)(4)]center dot(atda) (2) (H(2)atda = (4-amino-1,2,4-triazole-3,5-diyldithio)diacetic acid, phen = 1,10-phenanthroline, 4,4'-bipy = 4,4'-bipyridine), have been synthesized and characterized. X-ray analyses revealed that in two complexes, the atda(2-) ligands act only as counteranions and three-dimensional (3D) supramolecular architectures are constructed via series of hydrogen-bonding interactions. Though the Zn(II) centers are both coordinated by four water molecules and two N atoms, the different arrangement style of coordinated water molecules in two complexes and the occurrence of lattice water molecules in complex 1 lead to different 3D structures. The IR and thermal analyses further confirmed the structural results.