5-(3,4-Dimethyl-phenylsulfanyl)-1-(4-methoxy-benzyl)-1H-[1,2,3]triazole-4-carboxylic acid | 84158-75-8

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 5-(3,4-Dimethyl-phenylsulfanyl)-1-(4-methoxy-benzyl)-1H-[1,2,3]triazole-4-carboxylic acid
• CAS: 84158-75-8
• 化学式: C₁₉H₁₉N₃O₃S
• 分子量: 369.444
• InChiKey: AANQZOZVBXGUFC-UHFFFAOYSA-N

物化性质

• 沸点：
  590.5±60.0 °C(Predicted)
• 密度：
  1.29±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  26.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  77.24
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  5-(3,4-Dimethyl-phenylsulfanyl)-1-(4-methoxy-benzyl)-1H-[1,2,3]triazole-4-carboxylic acid 在 三氯化铝 、 草酰氯 、 N,N-二甲基甲酰胺 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 5.0h， 生成 6,7-dimethyl-2H-thiochromeno[2,3-d]triazol-9-one
  参考文献：
  名称：

  Studies on 1,2,3,-triazoles. 10. Synthesis and antiallergic properties of 9-oxo-1H,9H-benzothiopyrano[2,3-d]-1,2,3-triazoles and their S-oxides

  摘要：

  Selected derivatives of 9-oxo-1H,9H-benzothiopyrano[2,3-d]-1,2,3-triazole, a new heterocyclic ring system, and their S-oxides have been prepared and evaluated for antiallergic activity in the rat passive cutaneous anaphylaxis screen. Several of the compounds show intravenous potencies similar to or greater than that of disodium cromoglycate, the most potent being 6,7-dimethyl-9-oxo-1H,9H-benzothiopyrano[2,3-d]-1,2,3-triazole and its 4,4-dioxide.

  DOI：

  10.1021/jm00368a021
• 作为产物：
  描述：

  5-(3,4-Dimethyl-phenylsulfanyl)-1-(4-methoxy-benzyl)-1H-[1,2,3]triazole-4-carboxylic acid ethyl ester 在 sodium hydroxide 作用下， 反应 3.0h， 以100%的产率得到5-(3,4-Dimethyl-phenylsulfanyl)-1-(4-methoxy-benzyl)-1H-[1,2,3]triazole-4-carboxylic acid
  参考文献：
  名称：

  Studies on 1,2,3,-triazoles. 10. Synthesis and antiallergic properties of 9-oxo-1H,9H-benzothiopyrano[2,3-d]-1,2,3-triazoles and their S-oxides

  摘要：

  Selected derivatives of 9-oxo-1H,9H-benzothiopyrano[2,3-d]-1,2,3-triazole, a new heterocyclic ring system, and their S-oxides have been prepared and evaluated for antiallergic activity in the rat passive cutaneous anaphylaxis screen. Several of the compounds show intravenous potencies similar to or greater than that of disodium cromoglycate, the most potent being 6,7-dimethyl-9-oxo-1H,9H-benzothiopyrano[2,3-d]-1,2,3-triazole and its 4,4-dioxide.

  DOI：

  10.1021/jm00368a021