3-(2-methoxyphenyl)-1-methyl-5-phenyl-1,2,4-triazole

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-(2-methoxyphenyl)-1-methyl-5-phenyl-1,2,4-triazole
• 英文别名: 3-(2-Methoxyphenyl)-1-methyl-5-phenyl-1H-[1,2,4]triazole
• 化学式: C₁₆H₁₅N₃O
• 分子量: 265.315
• InChiKey: GROPENWLQUSKTQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  39.9
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  phenylhydroxamoyl chloride 在 silica gel 、 三乙胺 作用下， 以 氯仿 为溶剂， 反应 3.0h， 生成 3-(2-methoxyphenyl)-1-methyl-5-phenyl-1,2,4-triazole
  参考文献：
  名称：

  芳香醛甲基hydr和一氧化二氮。3,6-二烯基-4-甲基-4-甲基-6H-1,2,4,5-氧杂三嗪的晶体结构。

  摘要：

  The reaction of methylhydrazones 1 with nitrile oxide has been examined. The initial product is the Z-adduct 2, which, depending on the reaction procedure and the substituents, can undergo either isomerization to the thermodynamically stable E-adduct 3 or tautomerization to the oxatriazine 4 or irreversible cyclization to the triazole 5. A general mechanism consistent with these results is proposed. Structure 4 was confirmed by X-ray studies.

  DOI：

  10.1016/s0040-4020(01)80570-6

文献信息

• Risitano, Francesco; Grassi, Giovanni; Foti, Francesco, Journal of Chemical Research, Miniprint, 1981, # 3, p. 831 - 837
  作者：Risitano, Francesco、Grassi, Giovanni、Foti, Francesco

  DOI：——

  日期：——
• RISITANO F.; GRASSI G.; FOTI F., J. CHEM. RES. SYNOP., 1981, NO 3, 65/J. CHEM. RES. MICROFICHE, NO 8-NO 9 +
  作者：RISITANO F.、 GRASSI G.、 FOTI F.

  DOI：——

  日期：——
• Aromatic aldehyde methylhydrazones and nitrile oxide. Crystal structure of 3,6-dipenyl-4-methyl-4-methyl-6H-1,2,4,5-oxatriazine.
  作者：Francesco Risitano、Giovanni Grassi、Francesco Foti、Giuseppe Bruno、Francesco Nicolo

  DOI：10.1016/s0040-4020(01)80570-6

  日期：1993.1

  The reaction of methylhydrazones 1 with nitrile oxide has been examined. The initial product is the Z-adduct 2, which, depending on the reaction procedure and the substituents, can undergo either isomerization to the thermodynamically stable E-adduct 3 or tautomerization to the oxatriazine 4 or irreversible cyclization to the triazole 5. A general mechanism consistent with these results is proposed. Structure 4 was confirmed by X-ray studies.