4-ethoxycarbonyl-1-[(4-phenyl-5-oxo-1,2,4-triazolin-1-yl)acetyl]semicarbazide

• 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-ethoxycarbonyl-1-[(4-phenyl-5-oxo-1,2,4-triazolin-1-yl)acetyl]semicarbazide
• 英文别名: ethyl N-[[[2-(5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetyl]amino]carbamoyl]carbamate
• 化学式: C₁₄H₁₆N₆O₅
• 分子量: 348.318
• InChiKey: QBXKJXPCHFRELE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  25
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  132
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  4-ethoxycarbonyl-1-[(4-phenyl-5-oxo-1,2,4-triazolin-1-yl)acetyl]semicarbazide 在 sodium hydroxide 作用下， 以 水 为溶剂， 反应 2.0h， 以85%的产率得到1-(4-phenyl-5-oxo-1,2,4-triazolin-1-yl)acetic acid
  参考文献：
  名称：

  New Derivatives of 3-[(4-Phenyl-5-oxo-1,2,4-triazolin-1-yl)methyl]-4-substituted 1,2,4-Triazolin-5-one

  摘要：

  In the reaction of hydrazide of (4-phenyl-5-oxo-1,2,4-triazolin-1-yl)acetic acid (1) with isocyanate the respective semicarbazide derivatives (2) were obtained. Further cyclization with 2% NaOH led to the formation of [3-(4-phenyl-5-oxo-1,2,4-triazolin-1-yl)methyl]-4-substituted 1,2,4-triazolin-5-one (3) and (4-phenyl-5-oxo-1,2,4-triazolin-1-yl)acetic acid (4).

  DOI：

  10.3987/com-05-10649
• 作为产物：
  描述：

  乙氧基羰酰异氰酸酯 、 hydrazide of (4-phenyl-5-oxo-1,2,4-triazolin-1-yl)acetic acid 以 乙醚 为溶剂， 反应 48.0h， 以74%的产率得到4-ethoxycarbonyl-1-[(4-phenyl-5-oxo-1,2,4-triazolin-1-yl)acetyl]semicarbazide
  参考文献：
  名称：

  New Derivatives of 3-[(4-Phenyl-5-oxo-1,2,4-triazolin-1-yl)methyl]-4-substituted 1,2,4-Triazolin-5-one

  摘要：

  In the reaction of hydrazide of (4-phenyl-5-oxo-1,2,4-triazolin-1-yl)acetic acid (1) with isocyanate the respective semicarbazide derivatives (2) were obtained. Further cyclization with 2% NaOH led to the formation of [3-(4-phenyl-5-oxo-1,2,4-triazolin-1-yl)methyl]-4-substituted 1,2,4-triazolin-5-one (3) and (4-phenyl-5-oxo-1,2,4-triazolin-1-yl)acetic acid (4).

  DOI：

  10.3987/com-05-10649

文献信息

• New Derivatives of 3-[(4-Phenyl-5-oxo-1,2,4-triazolin-1-yl)methyl]-4-substituted 1,2,4-Triazolin-5-one
  作者：Monika Wujec、Monika Pitucha、Maria Dobosz

  DOI：10.3987/com-05-10649

  日期：——

  In the reaction of hydrazide of (4-phenyl-5-oxo-1,2,4-triazolin-1-yl)acetic acid (1) with isocyanate the respective semicarbazide derivatives (2) were obtained. Further cyclization with 2% NaOH led to the formation of [3-(4-phenyl-5-oxo-1,2,4-triazolin-1-yl)methyl]-4-substituted 1,2,4-triazolin-5-one (3) and (4-phenyl-5-oxo-1,2,4-triazolin-1-yl)acetic acid (4).