4-propyl-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-propyl-3-benzylthio-Δ²-1,2,4-triazolin-5-one
• 英文别名: 3-benzylsulfanyl-4-propyl-1H-1,2,4-triazol-5-one
• 化学式: C₁₂H₁₅N₃OS
• 分子量: 249.337
• InChiKey: KDDMJTNCZBDHCM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  17
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 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：

  氯化苄 、 1-Phenyl-3-(propylcarbamothioylamino)urea 在 盐酸 、 氢碘酸 作用下， 以 乙醇 为溶剂， 反应 4.0h， 生成 4-propyl-3-benzylthio-Δ²-1,2,4-triazolin-5-one
  参考文献：
  名称：

  SYNTHESIS OF SUBSTITUTED-Δ²-1,2,4-TRIAZOLIN-5-ONES AND S-SUBSTITUTED ISOTHIOBIUREAS FROM 1-ARYL/ALKYL-6-PHENYL-2-THIOBIUREAS

  摘要：

  Reaction of 1-aryl/alkyl-6-phenyl-2-thiobiureas 1 with BnCl and BuI in neutral medium at reflux temperature resulted in the formation of the S-alkylated isothiobiureas 2 and 1,2,4-triazolin-5-one derivatives 3. A convenient route to 2 is also reported.

  DOI：

  10.1081/scc-100104074

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.
• SYNTHESIS OF SUBSTITUTED-Δ²-1,2,4-TRIAZOLIN-5-ONES AND S-SUBSTITUTED ISOTHIOBIUREAS FROM 1-ARYL/ALKYL-6-PHENYL-2-THIOBIUREAS
  作者：M. M. Suni、Vipin A. Nair、C. P. Joshua

  DOI：10.1081/scc-100104074

  日期：2001.1

  Reaction of 1-aryl/alkyl-6-phenyl-2-thiobiureas 1 with BnCl and BuI in neutral medium at reflux temperature resulted in the formation of the S-alkylated isothiobiureas 2 and 1,2,4-triazolin-5-one derivatives 3. A convenient route to 2 is also reported.