6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-(1,2,4-triazol-4-yl)-2H-1,3,5-oxadiazine-4-thione | 1216963-31-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-(1,2,4-triazol-4-yl)-2H-1,3,5-oxadiazine-4-thione
• CAS: 1216963-31-3
• 化学式: C₁₈H₁₄ClN₅O₂S
• 分子量: 399.86
• InChiKey: KMIXJNNFFXVLPE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  96.9
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  异硫氰酸 p-氯苯甲酰脂 、 1-(4-甲氧基苯基)-N-(1,2,4-三唑-4-基)甲亚胺 在 三乙胺 作用下， 以 1,4-二氧六环 为溶剂， 反应 2.0h， 以63%的产率得到6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-(1,2,4-triazol-4-yl)-2H-1,3,5-oxadiazine-4-thione
  参考文献：
  名称：

  Synthesis and Biological Activity of 3-[4H-(1,2,4)-Triazolyl]-2,6-diaryl-1,3,5-oxadiazine-4-thione

  摘要：

  4-Amino-1,2,4-triazole (1) undergoes facile condensation with aromatic aldehydes to afford the corresponding 4-(arylidene-amino)-4H-[1,2,4]-triazole (2a-h) in good yield. Rearrangement of compounds (2a-h) with benzoyl isothiocyanate/4-chlorobenzoyl isothiocyanate/2,4-dichloro-benzoyl isothiocyanate yields corresponding 1,3,5-oxadiazine derivatives (3). Structural elucidation of these compounds was based on elementary analysis and spectral data studies. The newly synthesized compounds were evaluated for their antibacterial activities.

  DOI：

  10.1080/10426500802487789

文献信息

• Synthesis and Biological Activity of 3-[4<i>H</i>-(1,2,4)-Triazolyl]-2,6-diaryl-1,3,5-oxadiazine-4-thione
  作者：Hasmukh S. Patel、Ketan B. Patel

  DOI：10.1080/10426500802487789

  日期：2009.9.18

  4-Amino-1,2,4-triazole (1) undergoes facile condensation with aromatic aldehydes to afford the corresponding 4-(arylidene-amino)-4H-[1,2,4]-triazole (2a-h) in good yield. Rearrangement of compounds (2a-h) with benzoyl isothiocyanate/4-chlorobenzoyl isothiocyanate/2,4-dichloro-benzoyl isothiocyanate yields corresponding 1,3,5-oxadiazine derivatives (3). Structural elucidation of these compounds was based on elementary analysis and spectral data studies. The newly synthesized compounds were evaluated for their antibacterial activities.