5-(2-bromophenyl)-4-(2-methylallyl)-4H-1,2,4-triazole-3-thiol

• 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-bromophenyl)-4-(2-methylallyl)-4H-1,2,4-triazole-3-thiol
• 英文别名: 3-(2-bromophenyl)-4-(2-methylprop-2-enyl)-1H-1,2,4-triazole-5-thione
• 化学式: C₁₂H₁₂BrN₃S
• 分子量: 310.217
• InChiKey: GTSOPYOHTDNIDH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  59.7
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  5-(2-bromophenyl)-4-(2-methylallyl)-4H-1,2,4-triazole-3-thiol 在 溴 作用下， 以 乙腈 为溶剂， 反应 4.0h， 以81%的产率得到6-(bromomethyl)-3-(2-bromophenyl)-6-methyl-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazole
  参考文献：
  名称：

  Synthesis and properties of thiazolo[2,3-c][1,2,4]triazoles

  摘要：

  Effects of different factors on the electrophilic halocyclization of 3-substituted 4-allyl(or 2-methylprop-2-en-1-yl)-1,2,4-triazole-5(1H)-thiones were studied. The only reaction products were thiazolo[2,3-c]-[1,2,4]triazoles. Some their transformations afforded new derivatives that can find application in pharmacology.

  DOI：

  10.1134/s1070428015100206

文献信息

• Certain triazole-based compounds, compositions, and uses thereof
  申请人：Hodge Nicholas Carl

  公开号：US20050288347A1

  公开（公告）日：2005-12-29

  Thiotriazole-based chemical entities exhibiting ATP-utilizing enzyme inhibitory activity, methods of using such chemical entities, and compositions comprising such chemical entities, are described.

  描述了具有 ATP 利用酶抑制活性的硫代三唑类化学实体、使用此类化学实体的方法以及包含此类化学实体的组合物。
• Synthesis and properties of thiazolo[2,3-c][1,2,4]triazoles
  作者：T. V. Kochikyan、M. A. Samvelyan、A. M. Petrosyan、P. D. Langer

  DOI：10.1134/s1070428015100206

  日期：2015.10

  Effects of different factors on the electrophilic halocyclization of 3-substituted 4-allyl(or 2-methylprop-2-en-1-yl)-1,2,4-triazole-5(1H)-thiones were studied. The only reaction products were thiazolo[2,3-c]-[1,2,4]triazoles. Some their transformations afforded new derivatives that can find application in pharmacology.