5-(2-(4-chlorophenyl)-1H-imidazol-4-yl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione | 1276122-64-5

• 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-(4-chlorophenyl)-1H-imidazol-4-yl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
• CAS: 1276122-64-5
• 化学式: C₁₂H₁₀ClN₅S
• 分子量: 291.764
• InChiKey: DYZXCQXAJUCQIF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.19
• 重原子数：
  19.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  62.29
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  4,4-二甲基-3-氨基硫脲单水合物 、 2-(4-氯苯基)-4-三氟甲基-1H-咪唑 在 sodium hydroxide 作用下， 以 水 为溶剂， 生成 5-(2-(4-chlorophenyl)-1H-imidazol-4-yl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione 、 5-(2-(4-chlorophenyl)-1H-imidazol-4-yl)-N-methyl-1,3,4-thiadiazol-2-amine
  参考文献：
  名称：

  Transformation of Anionically Activated Trifluoromethyl Groups to Heterocycles under Mild Aqueous Conditions

  摘要：

  The (hetero)aromatic trifluoromethyl group is present in many biologically active molecules and is generally considered to be chemically stable. In this paper, a convenient one-step synthesis of C-C linked aryl-heterocycles or heteroaryl-heterocycles In good to excellent yields via the reaction of anionically activated trifluoromethyl groups with amino nucleophiles containing a second NH, OH, or SH nucleophile in 1 N sodium hydroxide is reported. The method has high functional group tolerability and is potentially useful in parallel synthesis.

  DOI：

  10.1021/ol200326u