5-(4-fluorophenyl)-3-(5-methyl-1-p-tolyl-1H-1,2,3-triazol-4-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide | 1376656-24-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-(4-fluorophenyl)-3-(5-methyl-1-p-tolyl-1H-1,2,3-triazol-4-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
• 英文别名: 3-(4-Fluorophenyl)-5-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide
• CAS: 1376656-24-4
• 化学式: C₂₀H₁₉FN₆S
• 分子量: 394.475
• InChiKey: PQLAVJONIBEBSM-UHFFFAOYSA-N

物化性质

• 熔点：
  240-242 °C
• 沸点：
  587.9±60.0 °C(predicted)
• 密度：
  1.39±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  28
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  104
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  5-(4-fluorophenyl)-3-(5-methyl-1-p-tolyl-1H-1,2,3-triazol-4-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide 、 2,4'-二溴苯乙酮 以 乙醇 为溶剂， 反应 1.5h， 以87%的产率得到4-(4-bromophenyl)-2-(5-(4-fluorophenyl)-3-(5-methyl-1-p-tolyl-1H-1,2,3-triazol-4-yl)-4,5-dihydro-1H-pyrazol-1-yl)thiazole
  参考文献：
  名称：

  Design and synthesis of new 4-pyrazolin-3-yl-1,2,3-triazoles and 1,2,3-triazol-4-yl-pyrazolin-1-ylthiazoles as potential antimicrobial agents

  摘要：

  New pyrazolyl-1,2,3-triazoles and 1,2,3-triazol-4-yl-pyrazolylthiazoles were synthesized through multi step reactions using 1-tolylyl-4-acetyl-5-methyl-1,2,3-triazole as a precursor. All the newly synthesized compounds were characterized by spectral and elemental analyses. The structure of lib was evidenced by X-ray crystallographic study. The newly synthesized compounds were evaluated for their antimicrobial activities and also their minimum inhibitory concentration (MIC) against most of test organisms was performed. Amongst the tested compounds 5a, 5c, 11b and 11c displayed excellent antimicrobial activity. (C) 2012 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2012.03.023
• 作为产物：
  描述：

  对氟苯甲醛 在 sodium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 反应 10.0h， 生成 5-(4-fluorophenyl)-3-(5-methyl-1-p-tolyl-1H-1,2,3-triazol-4-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
  参考文献：
  名称：

  Design and synthesis of new 4-pyrazolin-3-yl-1,2,3-triazoles and 1,2,3-triazol-4-yl-pyrazolin-1-ylthiazoles as potential antimicrobial agents

  摘要：

  New pyrazolyl-1,2,3-triazoles and 1,2,3-triazol-4-yl-pyrazolylthiazoles were synthesized through multi step reactions using 1-tolylyl-4-acetyl-5-methyl-1,2,3-triazole as a precursor. All the newly synthesized compounds were characterized by spectral and elemental analyses. The structure of lib was evidenced by X-ray crystallographic study. The newly synthesized compounds were evaluated for their antimicrobial activities and also their minimum inhibitory concentration (MIC) against most of test organisms was performed. Amongst the tested compounds 5a, 5c, 11b and 11c displayed excellent antimicrobial activity. (C) 2012 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2012.03.023