sodium 5-hydroxy-3-mercapto-4H-1,2,4-triazolate | 53065-39-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: sodium 5-hydroxy-3-mercapto-4H-1,2,4-triazolate
• 英文别名: sodium (5-hydroxy-4H-1,2,4-triazol-3-yl)sulfanide；sodium;5-oxo-1,4-dihydro-1,2,4-triazole-3-thiolate
• CAS: 53065-39-7
• 化学式: C₂H₂N₃OS*Na
• 分子量: 139.113
• InChiKey: HHPGJUSUVKOSAB-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -3.58
• 重原子数：
  8.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  61.8
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  银 、 sodium 5-hydroxy-3-mercapto-4H-1,2,4-triazolate 在 氨 作用下， 以 not given 为溶剂， 生成 5-thioxo-[1,2,4]triazolidin-3-one; trisilver (I)-compound
  参考文献：
  名称：

  Arndt, F.; Milde, E.; Tschenscher, F., Berichte der Deutschen Chemischen Gesellschaft, 1922, vol. 55, p. 341 - 356

  摘要：

  DOI：

文献信息

• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Ag: MVol.B7, 1.20.2.6.3, page 54 - 57
  作者：

  DOI：——

  日期：——
• Rationally designed "dipeptoid" analogs of CCK. Acid mimics of the potent and selective non-peptide CCK-B receptor antagonist (CI-988)
  作者：Martin J. Drysdale、Martyn C. Pritchard、David C. Horwell

  DOI：10.1021/jm00092a007

  日期：1992.7

  This paper outlines the synthesis of selected acid mimics of the non-peptide CCK-B selective antagonist CI-988, 1. CCK-B and CCK-A binding affinities of these analogues are described and their CCK-B affinity and selectivity rationalized by consideration of the pK(a) values, charge distribution, and geometry of the respective acid mimics. Several of the compounds have CCK-B binding affinities similar to the parent carboxylic acid 1 (CCK-B, IC50 = 1.7 nM; pK(a) = 5.6) and span a pK(a) range of <1 (sulfonic acid 27) to >9.5 (5-thio-1,2,4-triazole 24). Among the more active compounds synthesized are tricyclo[3.3.1.1(3,7)]dec-2-yl [R-(R*,R*)]-[2-[[2-[[(3-hydroxy-5-isoxazolyl)acetyl]-amino]-2-phenylethyl]amino]-1-(1H-indol-3-ylmethyl)-1-methyl-2-oxoethyl]carbamate (15), tricyclo[3.3.1.1(3,7)]dec-2-yl [R-(R*,R*)]-[1-(1H-indol-3-ylmethyl)-1-methyl-2-oxo-2-[[2-[(1-oxo-3-sulfopropyl)amino]-2-phenylethyl]amino]-ethyl]carbamate, monosodium salt (27), and tricyclo[3.3.1.1(3,7)]dec-2-yl [R-(R*,R*)]-[1-(1H-indol-3-ylmethyl)-1-methyl-2-oxo-2-[[2-1[(1H-1,2,4-triazol-5-ylsulfinyl)acetyl]amino]-2-phenylethyl]amino]ethyl]carbamic acid (34) which have CCK-B binding affinities of IC50 = 2.6,1.3, and 1.7 nM, CCK-A/-B ratios of 650,780, and 550 and pK(a) values of 6.5, <1, and 7.0, respectively.