4-[(5-Amino-1-phenyl-1,2,4-triazol-3-yl)amino]-3-chloropent-3-en-2-one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-[(5-Amino-1-phenyl-1,2,4-triazol-3-yl)amino]-3-chloropent-3-en-2-one
• 英文别名: (E)-4-[(5-amino-1-phenyl-1,2,4-triazol-3-yl)amino]-3-chloropent-3-en-2-one
• 化学式: C₁₃H₁₄ClN₅O
• 分子量: 291.74
• InChiKey: QQEFHDUWLDRVCW-DHZHZOJOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  85.8
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4-[(5-Amino-1-phenyl-1,2,4-triazol-3-yl)amino]-3-chloropent-3-en-2-one 在 盐酸 作用下， 以 乙醇 为溶剂， 反应 0.03h， 生成 C₁₃H₁₃ClN₅⁽¹⁺⁾*Cl^(1-)
  参考文献：
  名称：

  Chlorotrimethylsilane-promoted synthesis of 1,2,4-triazolopyrimidines from 3,5-diamino-1,2,4-triazoles and pentane-2,4-diones

  摘要：

  An efficient synthesis of 2-amino-1-R-[1,2,4]triazolo[1,5-a]-pyrimidinium or 3-amino-2-R[1,2,4]triazolo[4,3-a]pyrimidinium chloride derivatives by heterocyclization of 3,5-diamino-1-R-1,2,4-triazoles (R = Alk or Ar) with pentane-2,4-diones was developed. The process is promoted by chlorotrimethylsilane which plays the dual role of carbonyl-activating agent and water scavenger.

  DOI：

  10.1016/j.mencom.2018.07.034
• 作为产物：
  描述：

  1-苯基-1H-1,2,4-噻唑-3,5-二胺 、 3-氯-2,4-戊二酮 以 乙醇 为溶剂， 反应 5.0h， 生成 4-[(5-Amino-1-phenyl-1,2,4-triazol-3-yl)amino]-3-chloropent-3-en-2-one
  参考文献：
  名称：

  Chlorotrimethylsilane-promoted synthesis of 1,2,4-triazolopyrimidines from 3,5-diamino-1,2,4-triazoles and pentane-2,4-diones

  摘要：

  An efficient synthesis of 2-amino-1-R-[1,2,4]triazolo[1,5-a]-pyrimidinium or 3-amino-2-R[1,2,4]triazolo[4,3-a]pyrimidinium chloride derivatives by heterocyclization of 3,5-diamino-1-R-1,2,4-triazoles (R = Alk or Ar) with pentane-2,4-diones was developed. The process is promoted by chlorotrimethylsilane which plays the dual role of carbonyl-activating agent and water scavenger.

  DOI：

  10.1016/j.mencom.2018.07.034

文献信息

• Chlorotrimethylsilane-promoted synthesis of 1,2,4-triazolopyrimidines from 3,5-diamino-1,2,4-triazoles and pentane-2,4-diones
  作者：Alexander V. Astakhov、Kyrill Yu. Suponitsky、Victor M. Chernyshev

  DOI：10.1016/j.mencom.2018.07.034

  日期：2018.7

  An efficient synthesis of 2-amino-1-R-[1,2,4]triazolo[1,5-a]-pyrimidinium or 3-amino-2-R[1,2,4]triazolo[4,3-a]pyrimidinium chloride derivatives by heterocyclization of 3,5-diamino-1-R-1,2,4-triazoles (R = Alk or Ar) with pentane-2,4-diones was developed. The process is promoted by chlorotrimethylsilane which plays the dual role of carbonyl-activating agent and water scavenger.