5-(3-chlorophenyl)-4-(4-iodophenyl)-2-(morpholin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione | 1453095-61-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-(3-chlorophenyl)-4-(4-iodophenyl)-2-(morpholin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
• CAS: 1453095-61-8
• 化学式: C₁₉H₁₈ClIN₄OS
• 分子量: 512.802
• InChiKey: YEMHOTOQZITOGF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.62
• 重原子数：
  27.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  35.22
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  1-[(3-chlorophenyl)carbonyl]-4-(4-iodophenyl)thiosemicarbazide 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 2.5h， 生成 5-(3-chlorophenyl)-4-(4-iodophenyl)-2-(morpholin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
  参考文献：
  名称：

  Halogen Substituents as an Effective Modulators of Antibacterial Activity of Substituted 1,2,4-triazole-3-thiones

  摘要：

  Fourteen novel compounds were obtained and their chemical structures were established by H-1-NMR and IR spectra as well as elemental analyses. As one of the most important factors determining the changes of activity of respective fluorophenyl and iodophenyl derivatives, one should consider the volume of halogen substituent and its influence on the lipophilicity of the entire molecule.

  DOI：

  10.2174/157018012804586987