5-(1-benzyl-3-hydroxybutyl)-4-phenyl-4H-1,2,4-triazole-3-thiol | 1129542-61-5

• 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-(1-benzyl-3-hydroxybutyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
• 英文别名: 3-(4-hydroxy-1-phenylpentan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
• CAS: 1129542-61-5
• 化学式: C₁₉H₂₁N₃OS
• 分子量: 339.461
• InChiKey: VQHCKJXTFFYJSZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  24
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  80
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  2-(2-benzyl-4-hydroxypentanoyl)-N-phenylhydrazinecarbothioamide 在 sodium hydroxide 作用下， 以 水 为溶剂， 反应 4.0h， 以83%的产率得到5-(1-benzyl-3-hydroxybutyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
  参考文献：
  名称：

  New syntheses on the basis of ethyl 2-oxotetrahydrofuran-3-carboxylates

  摘要：

  Alkylation of 5-substituted ethyl 5-methyl-2-oxotetrahydrofuran-3-carboxylates with alkyl halides in the presence of sodium ethoxide gave the corresponding 3-alkyl derivatives which were converted into 3,5-substituted 5-methyl-N-(4-nitrophenyl)-2-oxotetrahydrofuran-3-carboxamides and 5-methyltetrahydrofuran-2-ones. Reactions of the latter with hydrazine hydrate led to the formation of 4-hydroxypentanoic acid hydrazides which were treated with isothiocyanates to obtain the corresponding thiosemicarbazides whose intramolecular cyclization in the presence of aqueous alkali gave previously unknown 1,2,4-triazole-3-thiol derivatives.

  DOI：

  10.1134/s1070428008060122