4-(4-chlorophenyl)-5-(4-pyridinyl)-3-(benzoylmethyl)thio-4H-1,2,4-triazole

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-(4-chlorophenyl)-5-(4-pyridinyl)-3-(benzoylmethyl)thio-4H-1,2,4-triazole
• 英文别名: 4-(4-Chlorophenyl)-5-(4-pyridinyl)-3-(benzoylmethylthio)-4H-1,2,4-triazol；2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
• 化学式: C₂₁H₁₅ClN₄OS
• 分子量: 406.895
• InChiKey: AGRRQSWCWGGVNK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  28
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  86
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  N-(4-chlorophenyl)-2-(pyridin-4-ylcarbonyl)hydrazinecarbothioamide 在 sodium hydroxide 、 potassium carbonate 作用下， 以 丙酮 为溶剂， 反应 12.0h， 生成 4-(4-chlorophenyl)-5-(4-pyridinyl)-3-(benzoylmethyl)thio-4H-1,2,4-triazole
  参考文献：
  名称：

  Synthesis and structure elucidation of some new thioether derivatives of 1,2,4-triazoline-3-thiones and their antimicrobial activities

  摘要：

  5-(4-Pyridinyl)-4-substituted-2,4-dihydro-3H-1,2,4-triazole-3-thiones and 5-(4-pyridinyl)-4-substituted-3-(benzoylmethyl)thio 4H-1,2,4-triazoles were synthesized. The structures of original nine compounds were confirmed by IR, H-1 NMR, mass spectral methods and elemental analysis. The antibacterial, antifungal and antimycobacterial activities, together with those of known intermediate 1,4-disubstituted thiosemicarbazides, were reported. (C) 2001 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0014-827x(01)01167-3

文献信息

• Synthesis and structure elucidation of some new thioether derivatives of 1,2,4-triazoline-3-thiones and their antimicrobial activities
  作者：N.N Gülerman、H.N Doğan、S Rollas、C Johansson、C Çelik

  DOI：10.1016/s0014-827x(01)01167-3

  日期：2001.12

  5-(4-Pyridinyl)-4-substituted-2,4-dihydro-3H-1,2,4-triazole-3-thiones and 5-(4-pyridinyl)-4-substituted-3-(benzoylmethyl)thio 4H-1,2,4-triazoles were synthesized. The structures of original nine compounds were confirmed by IR, H-1 NMR, mass spectral methods and elemental analysis. The antibacterial, antifungal and antimycobacterial activities, together with those of known intermediate 1,4-disubstituted thiosemicarbazides, were reported. (C) 2001 Elsevier Science S.A. All rights reserved.