3-(4-chlorophenyl)-5-(2-phenyl-2H-1,2,3-triazol-4-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide | 1280735-63-8

• 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-(4-chlorophenyl)-5-(2-phenyl-2H-1,2,3-triazol-4-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
• CAS: 1280735-63-8
• 化学式: C₁₈H₁₅ClN₆S
• 分子量: 382.876
• InChiKey: SIWXJKHTQWIALV-UHFFFAOYSA-N

物化性质

• 熔点：
  242-244 °C
• 沸点：
  592.7±60.0 °C(predicted)
• 密度：
  1.47±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.32
• 重原子数：
  26.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  72.33
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  3-(4-chlorophenyl)-5-(2-phenyl-2H-1,2,3-triazol-4-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide 、 alpha-溴-4-甲氧基苯乙酮 以 乙醇 为溶剂， 以78%的产率得到2-(5-(2-(4-bromophenyl)-2H-1,2,3-triazol-4-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)-4-(4-methoxyphenyl)thiazole
  参考文献：
  名称：

  Synthesis and Spectral Characterization of Some Novel Thiazolyl-Pyrazoline Derivatives Containing 1,2,3-Triazole Moiety

  摘要：

  A series of novel 3-aryl-5-(2-aryl-1,2,3-triazol-4-yl)-1-(4-aryl-2-thiazoyl)pyrazolines 6a-6r were synthesized using 2-aryl-4-formyl-1,2,3-triazoles 1a, b as the starting materials. Thus, reacting 1a, b with 1-arylethanones 2a-2c gave 1-aryl-3-(2-aryl-1,2,3-triazol4- yl)-2-propen-1-ones 3a-3f. The reaction of the latter with thiosemicarbazide afforded 3-aryl-5-(2-aryl-1,2,3-triazol-4-yl)-1-thiocarbamoyl-pyrazolines 4a-4f, which condensed with 2-bromo-1-arylethanones 5a-5c to afford the target compounds 6a-6r. The chemical structures of the compounds were verified by means of their IR, (1)H NMR, ESI-MS spectroscopic data, and elemental analysis.

  DOI：

  10.1080/10426507.2010.494647
• 作为产物：
  描述：

  对氯苯乙酮 在 potassium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 反应 4.0h， 生成 3-(4-chlorophenyl)-5-(2-phenyl-2H-1,2,3-triazol-4-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
  参考文献：
  名称：

  Synthesis and Spectral Characterization of Some Novel Thiazolyl-Pyrazoline Derivatives Containing 1,2,3-Triazole Moiety

  摘要：

  A series of novel 3-aryl-5-(2-aryl-1,2,3-triazol-4-yl)-1-(4-aryl-2-thiazoyl)pyrazolines 6a-6r were synthesized using 2-aryl-4-formyl-1,2,3-triazoles 1a, b as the starting materials. Thus, reacting 1a, b with 1-arylethanones 2a-2c gave 1-aryl-3-(2-aryl-1,2,3-triazol4- yl)-2-propen-1-ones 3a-3f. The reaction of the latter with thiosemicarbazide afforded 3-aryl-5-(2-aryl-1,2,3-triazol-4-yl)-1-thiocarbamoyl-pyrazolines 4a-4f, which condensed with 2-bromo-1-arylethanones 5a-5c to afford the target compounds 6a-6r. The chemical structures of the compounds were verified by means of their IR, (1)H NMR, ESI-MS spectroscopic data, and elemental analysis.

  DOI：

  10.1080/10426507.2010.494647