6-[(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-3-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole | 1187619-09-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 6-[(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-3-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• 英文别名: 6-[(5-Methyl-1-phenyl-1h-1,2,3-triazol-4-yl)meth-yl]-3-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole；6-[(5-methyl-1-phenyltriazol-4-yl)methyl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• CAS: 1187619-09-5
• 化学式: C₁₉H₁₅N₇S
• 分子量: 373.441
• InChiKey: QFCRVEDNLONARQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  102
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  (5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)acetic acid 、 4-氨基-5-苯基-4H-1,2,4-三唑-3-硫醇 在 三氯氧磷 作用下， 以80%的产率得到6-[(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-3-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
  参考文献：
  名称：

  Synthesis and selected transformations of 1-(5-methyl-1-aryl-1H-1,2,3-triazol-4-yl)ethanones and 1-[4-(4-R-5-methyl-1H-1,2,3-triazol-1-yl)phenyl]ethanones

  摘要：

  By cycloaddition of arylazides to acetylacetone are obtained derivatives of 1,2,3-triazole. In the reaction of 1-[5-methyl-1-(R-phenyl)-1H-1,2,3-triazol-4-yl] ethanones (IIa-IIe) and 1-[4-(4-R-5-methyl-1H-1,2,3-triazol-1-yl)phenyl] ethanones (VIIa-VIIe) with isatin are obtained 2-[1-(R-phenyl)-5-methyl-1H-1,2,3-triazol-4-yl]-4-quinolinecarboxylic acids (IIIa-IIIe) and 2-[4-(4-R-5-methyl-1H-1,2,3-triazol-1-yl)phenyl] -4-quinolinecarboxylic acids (IXa, IXb), respectively. We found that 1-[5-methyl-1-(R-phenyl)-1H-1,2,3-triazol-4-yl] ethanones (IIa-IIe) readily transform into [5-methyl-1-(R-phenyl)-1H-1,2,3-triazol-4-yl] acetic acids (IVa-IVc) by the method of Wilgerodt-Kindler. The (5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)acetic acid reacts with 5-phenyl-4-amino-4H-1,2,4-triazol-3-thiol affording 6-[(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl) methyl]-3-phenyl[1,2,4] triazolo[3,4-b] [1,3,4] thiadiazole (VI).

  DOI：

  10.1134/s1070363209020248