2-acetyl-1-benzoyl-4-phenyl-1,2,4-triazolidine-3,5-dione

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-acetyl-1-benzoyl-4-phenyl-1,2,4-triazolidine-3,5-dione
• 英文别名: 1-Acetyl-2-benzoyl-4-phenyl-1,2,4-triazolidine-3,5-dione
• 化学式: C₁₇H₁₃N₃O₄
• 分子量: 323.308
• InChiKey: YGRPRBZACZDNMS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  24
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  78
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4-苯基脲唑 、 lead acetate 、 苯甲酸酐 以 二氯甲烷 为溶剂， 反应 48.0h， 以38%的产率得到2-acetyl-1-benzoyl-4-phenyl-1,2,4-triazolidine-3,5-dione
  参考文献：
  名称：

  Structure and Conformations of Monoacyl and Diacyl 1,2,4-Triazolidine-3,5-diones

  摘要：

  A series of monoacyl and diacyl 1,2,4-triazolidine-3,5-diones substituted at position 4 with either a phenyl or a tert-butyl group was prepared. Both acetyl and benzoyl groups were utilized as the acyl substituents. The diacylated compounds containing one or two acetyl groups were somewhat unstable to moisture. The acylated compounds were studied by H-1, C-13 and N-15 NMR spectroscopy and X-ray crystallography to determine if they were acylated on nitrogen or ring carbonyl oxygen. The results indicated that the acylations occurred on nitrogen. The NMR spectra and molecular modeling computations were used to assign conformations to several of the diacylated compounds.

  DOI：

  10.1021/jo951965h