5-tert-butyl-3-(3-chlorophenyl)-1H-1,2,4-triazole | 1192469-34-3

• 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-tert-butyl-3-(3-chlorophenyl)-1H-1,2,4-triazole
• CAS: 1192469-34-3
• 化学式: C₁₂H₁₄ClN₃
• 分子量: 235.716
• InChiKey: JHEBIGQNPCVKEA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  41.6
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  3-氯苯腈 、 2,2-二甲基丙亚胺盐酸 在 氧气 、 caesium carbonate 、 copper(I) bromide 作用下， 以 二甲基亚砜 为溶剂， 反应 24.0h， 以71%的产率得到5-tert-butyl-3-(3-chlorophenyl)-1H-1,2,4-triazole
  参考文献：
  名称：

  Facile Synthesis of 1,2,4-Triazoles via a Copper-Catalyzed Tandem Addition−Oxidative Cyclization

  摘要：

  A simple one-step synthesis of 1,2,4-triazole derivatives is provided by a copper-catalyzed oxidative coupling reaction under an atmosphere of air. The process should consist of sequential. N-C and N-N bond-forming copper-catalyzed oxidative coupling reactions. Starting materials and the copper catalyst are readily available and inexpensive. A wide range of functional groups are tolerated to achieve chemical diversity.

  DOI：

  10.1021/ja905056z

文献信息

• Facile Synthesis of 1,2,4-Triazoles via a Copper-Catalyzed Tandem Addition−Oxidative Cyclization
  作者：Satoshi Ueda、Hideko Nagasawa

  DOI：10.1021/ja905056z

  日期：2009.10.28

  A simple one-step synthesis of 1,2,4-triazole derivatives is provided by a copper-catalyzed oxidative coupling reaction under an atmosphere of air. The process should consist of sequential. N-C and N-N bond-forming copper-catalyzed oxidative coupling reactions. Starting materials and the copper catalyst are readily available and inexpensive. A wide range of functional groups are tolerated to achieve chemical diversity.