3-(2-methylfuran-3-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione | 438231-54-0

• 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-methylfuran-3-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
• CAS: 438231-54-0
• 化学式: C₁₄H₁₃N₃OS
• 分子量: 271.343
• InChiKey: XDQUTAWHIOBCFQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  72.9
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  2-(2-methyl-3-furoyl)-N-(2-methylphenyl)hydrazinecarbothioamide 在 sodium hydroxide 作用下， 以 水 为溶剂， 生成 3-(2-methylfuran-3-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
  参考文献：
  名称：

  Antimicrobial Properties of 4-Aryl-3-(2-methyl-furan-3-yl)-Δ²-1,2,4-triazoline-5-thiones

  摘要：

  Four 4-aryl-3-(2-methyl-furan-3-yl)-Delta(2)-1,2,4-triazole-5-thiones were synthesized by intramolecular cyclization of 4-aryl-1-[(2-methyl-furan-3-yl)carbonyl]thiosemicarbazides in alkaline medium. The antimicrobial activity of the synthesized triazoles was evaluated. Semiempirical calculations of geometries, energies, and QSAR parameters have been determined in the hope of gaining insight into different biological activities of closely related isomers. New RM1 parameterization has been shown to perform very well for this class of compounds.

  DOI：

  10.1080/10426500802705297

文献信息

• Antimicrobial Properties of 4-Aryl-3-(2-methyl-furan-3-yl)-Δ²-1,2,4-triazoline-5-thiones
  作者：Agata Siwek、Monika Wujec、Joanna Stefańska、Piotr Paneth

  DOI：10.1080/10426500802705297

  日期：2009.11.24

  Four 4-aryl-3-(2-methyl-furan-3-yl)-Delta(2)-1,2,4-triazole-5-thiones were synthesized by intramolecular cyclization of 4-aryl-1-[(2-methyl-furan-3-yl)carbonyl]thiosemicarbazides in alkaline medium. The antimicrobial activity of the synthesized triazoles was evaluated. Semiempirical calculations of geometries, energies, and QSAR parameters have been determined in the hope of gaining insight into different biological activities of closely related isomers. New RM1 parameterization has been shown to perform very well for this class of compounds.