(1Z)-4-benzoyl-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)benzenecarboximidate

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (1Z)-4-benzoyl-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)benzenecarboximidate
• 化学式: C₁₇H₁₄N₄O₂
• 分子量: 306.324
• InChiKey: VFDCJYXYNVHQFO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  74.2
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4-苯甲酰基苯甲酰氯 、 4-Amino-1-methyl-1,2,4-triazolium tosylate 以 乙腈 为溶剂， 反应 1.0h， 以89%的产率得到(1Z)-4-benzoyl-N-(1-methyl-1,2,4-triazol-4-ium-4-yl)benzenecarboximidate
  参考文献：
  名称：

  Synthesis and photolysis of a series of substituted aroyl nitrogen ylides: development of photo-crosslinking and photolabeling reagents

  摘要：

  A series of substituted nitrogen ylides was prepared to study their suitability as photolabeling agents or as photo-cross-linking agents for biological systems. Two objectives were set in the design of these reagents: first, that they have a strong absorption beyond 320 nm, and second, that they be bifunctional so that they might be linked to the biological target before activation with light. Several systems were explored by analysis of their photochemical and photophysical properties. It was discovered that a biphenyl group-containing triazolium ylide satisfies these requirements.

  DOI：

  10.1021/jo00072a010