4-butyl-3-benzylthio-Δ²-1,2,4-triazolin-5-one

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 4-butyl-3-benzylthio-Δ²-1,2,4-triazolin-5-one
• 英文别名: 3-benzylsulfanyl-4-butyl-1H-1,2,4-triazol-5-one
• 化学式: C₁₃H₁₇N₃OS
• 分子量: 263.363
• InChiKey: UDCGQYQOVIFIPJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  18
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  70
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  丁基异硫氰酸酯 、 alkaline earth salt of/the/ methylsulfuric acid 在 氢碘酸 、 sodium carbonate 作用下， 以 乙醇 为溶剂， 反应 4.17h， 生成 4-butyl-3-benzylthio-Δ²-1,2,4-triazolin-5-one
  参考文献：
  名称：

  Heterocyclization of 1-aryl/alkyl-2-thiobiureas to 4-aryl/alkyl-3-substituted-Δ 2 -1,2,4-triazolin-5-ones

  摘要：

  Synthesis of a range of 1,2,4-triazolin-5-ones has been carried out by thermally induced cyclization of 1-aryl/alkyl-2-alkyl isothiobiureas 4. The required isothiobiureas were generated in situ by the reaction of alkyl halides with 1-aryl/alkyl-2-thiobiureas 3 in acidic medium at reflux. The reaction proceeds after S-alkylation of the thiobiureas and is demonstrated by the isolation of the alkyl isothiobiurea intermediates and their subsequent acid catalyzed thermal cyclization. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(01)00018-7

文献信息

• Heterocyclization of 1-aryl/alkyl-2-thiobiureas to 4-aryl/alkyl-3-substituted-Δ 2 -1,2,4-triazolin-5-ones
  作者：M.M Suni、Vipin A Nair、C.P Joshua

  DOI：10.1016/s0040-4020(01)00018-7

  日期：2001.3

  Synthesis of a range of 1,2,4-triazolin-5-ones has been carried out by thermally induced cyclization of 1-aryl/alkyl-2-alkyl isothiobiureas 4. The required isothiobiureas were generated in situ by the reaction of alkyl halides with 1-aryl/alkyl-2-thiobiureas 3 in acidic medium at reflux. The reaction proceeds after S-alkylation of the thiobiureas and is demonstrated by the isolation of the alkyl isothiobiurea intermediates and their subsequent acid catalyzed thermal cyclization. (C) 2001 Elsevier Science Ltd. All rights reserved.