[(5-氨基-1H-1,2,4-三唑-3-基)硫基]乙酸 | 401638-68-4

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 中文名称: [(5-氨基-1H-1,2,4-三唑-3-基)硫基]乙酸
• 英文名称: 2-((5-amino-1H-1,2,4-triazol-3-yl)thio)acetic acid
• 英文别名: [(3-amino-1H-1,2,4-triazol-5-yl)thio]acetic acid；2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
• CAS: 401638-68-4
• 化学式: C₄H₆N₄O₂S
• 分子量: 174.183
• InChiKey: ZMQLPHICWYKYRP-UHFFFAOYSA-N

物化性质

• 沸点：
  550.6±52.0 °C(Predicted)
• 密度：
  1.73±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  130
• 氢给体数：
  3
• 氢受体数：
  6

安全信息

• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  aqueous cadmium chloride 、 [(5-氨基-1H-1,2,4-三唑-3-基)硫基]乙酸 、 水 在 sodium hydroxide 作用下， 反应 72.0h， 以50%的产率得到
  参考文献：
  名称：

  Synthesis, structures, catalytic, and anticancer activities of some coordination compounds involving two new triazole derivatives

  摘要：

  Five N-heterocyclic carboxylate based coordination complexes are synthesized which all show hydrogen bonding supramolecular structures, and the photocatalytic and anticancer activities of them are investigated.Five N-heterocyclic carboxylate-based coordination complexes, [Co(L-1)(2)(H2O)(2)]2H(2)O (1), [Cd(L-1)(2)(H2O)(2)]2H(2)O (2), [Co(L-2)(H2O)(3)] (3), [Ni(L-2)(H2O)(3)] (4), and [Cu-2(L-2)(2)(H2O)(2)] (5), have been synthesized and characterized by elemental analysis, IR spectroscopy, Powder X-ray diffraction, thermogravimetric analyses, and single-crystal X-ray crystallography, where HL1 is 2-((5-amino-1H-1,2,4-triazol-3-yl)thio)acetic acid and H2L2 is 2-((5-amino-1-(carboxymethyl)-1H-1,2,4-triazol-3-yl)thio)acetic acid. In these complexes, the hydrogen bonds (H-bonds) play an important role in their packing structures. Complex 1 has nine H-bonds showing a 3-D sqc38 topology. Complex 2 has 17 H-bonds exhibiting a 3-D hxl network. Complexes 3 and 4 are isomorphic, both of which possess ten H-bonds to present a 3-D btc topology. Complex 5 with eight H-bonds forms a 2-D sq1 structure. In addition, complex 3 catalyzes the decolorization of methyl orange. Meanwhile, 1, 3, and 5 show certain anticancer activities to inhibit the growth of HepG2 cells.

  DOI：

  10.1080/00958972.2015.1042375
• 作为产物：
  描述：

  氯乙酸 、 3-amino-1H-1,2,4-triazole-5-thiol 在 sodium carbonate 、 sodium hydroxide 、 盐酸 作用下， 以 水 为溶剂， 反应 8.58h， 以75.2%的产率得到[(5-氨基-1H-1,2,4-三唑-3-基)硫基]乙酸
  参考文献：
  名称：

  Synthesis, structures, catalytic, and anticancer activities of some coordination compounds involving two new triazole derivatives

  摘要：

  Five N-heterocyclic carboxylate based coordination complexes are synthesized which all show hydrogen bonding supramolecular structures, and the photocatalytic and anticancer activities of them are investigated.Five N-heterocyclic carboxylate-based coordination complexes, [Co(L-1)(2)(H2O)(2)]2H(2)O (1), [Cd(L-1)(2)(H2O)(2)]2H(2)O (2), [Co(L-2)(H2O)(3)] (3), [Ni(L-2)(H2O)(3)] (4), and [Cu-2(L-2)(2)(H2O)(2)] (5), have been synthesized and characterized by elemental analysis, IR spectroscopy, Powder X-ray diffraction, thermogravimetric analyses, and single-crystal X-ray crystallography, where HL1 is 2-((5-amino-1H-1,2,4-triazol-3-yl)thio)acetic acid and H2L2 is 2-((5-amino-1-(carboxymethyl)-1H-1,2,4-triazol-3-yl)thio)acetic acid. In these complexes, the hydrogen bonds (H-bonds) play an important role in their packing structures. Complex 1 has nine H-bonds showing a 3-D sqc38 topology. Complex 2 has 17 H-bonds exhibiting a 3-D hxl network. Complexes 3 and 4 are isomorphic, both of which possess ten H-bonds to present a 3-D btc topology. Complex 5 with eight H-bonds forms a 2-D sq1 structure. In addition, complex 3 catalyzes the decolorization of methyl orange. Meanwhile, 1, 3, and 5 show certain anticancer activities to inhibit the growth of HepG2 cells.

  DOI：

  10.1080/00958972.2015.1042375