5-[(2-dimethylamino-6-methylpyrimidin-4-ylthio)methyl]-4-phenyl-2H-1,2,4-triazole-3-(4H)-thione | 1394389-64-0

• 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-[(2-dimethylamino-6-methylpyrimidin-4-ylthio)methyl]-4-phenyl-2H-1,2,4-triazole-3-(4H)-thione
• CAS: 1394389-64-0
• 化学式: C₁₆H₁₈N₆S₂
• 分子量: 358.491
• InChiKey: HELRVHDRSUMXRG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.39
• 重原子数：
  24.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  62.63
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  (2-dimethylamino-6-methyl-4-pyrimidinylsulfanyl)acethydrazide 在 sodium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 反应 4.0h， 生成 5-[(2-dimethylamino-6-methylpyrimidin-4-ylthio)methyl]-4-phenyl-2H-1,2,4-triazole-3-(4H)-thione
  参考文献：
  名称：

  Synthesis of new pyrimidinylthio-substituted 1,3,4-oxa(thia)diazoles and 1,2,4-triazoles

  摘要：

  Novel 1,3,4-oxadiazoles, 1,3,4-thiadiazoles and 1,2,4-triazole-3-thiones bearing the pyrimidinylthio-moiety were synthesized by cyclization of a substituted-thiosemicarbazide precursor under different conditions. The thiosemicarbazide intermediates were easily accessed from reaction of biologically active 2-(4,6-dimethylpyrimidin-2-ylthio)acetohydrazide and 2-(2-dimethylamino-6-methyl pyrimidin-4-ylthio) acetohydrazide with cyclohexyl or phenyl isothiocyanate. The compounds are characterized by H-1, C-13 NMR, IR spectroscopy and analytical data.[GRAPHICS].

  DOI：

  10.1080/17415993.2012.692790