4-(4-iodophenyl)-3-[(4-nitroimidazol-1-yl)methyl]-1,2,4-triazoline-5-thione | 1186048-74-7

• 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-(4-iodophenyl)-3-[(4-nitroimidazol-1-yl)methyl]-1,2,4-triazoline-5-thione
• CAS: 1186048-74-7
• 化学式: C₁₂H₉IN₆O₂S
• 分子量: 428.213
• InChiKey: OQOXCNULASITNL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.31
• 重原子数：
  22.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  91.67
• 氢给体数：
  1.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  4-(4-iodophenyl)-1-[(4-nitroimidazol-1-yl)acetyl]thiosemicarbazide 在 sodium hydroxide 作用下， 以 水 为溶剂， 反应 2.0h， 以70%的产率得到4-(4-iodophenyl)-3-[(4-nitroimidazol-1-yl)methyl]-1,2,4-triazoline-5-thione
  参考文献：
  名称：

  New Derivatives of Thiosemicarbazide and 1,2,4-Triazoline-5-thione with Potential Antimicrobial Activity

  摘要：

  In the reaction of the hydrazide of (4-nitroimidazol-1-yl)acetic acid 1 with isothiocyanates, the respective thiosemicarbazide derivatives 2-6 were obtained. Further cyclization with 2% NaOH led to the formation of 3-[(4-nitroimidazol-1-yl)-methyl]-4-substituted-1,2,4-triazoline-5-thiones 7-11. The structures of all new products were confirmed by analytical and spectroscopic methods. Six compounds 2-5, 8, and 10 were screened for their in vitro activity against some species of aerobic bacteria and fungi. Compound 3 appears to be a promising precursor of agents with antibacterial activity against Micrococcus luteus.

  DOI：

  10.1080/10426500802208490