ethyl (4,5-diphenyl-4H-1,2,4-triazol-3-ylthio)formate | 1400271-73-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: ethyl (4,5-diphenyl-4H-1,2,4-triazol-3-ylthio)formate
• CAS: 1400271-73-9
• 化学式: C₁₇H₁₅N₃O₂S
• 分子量: 325.391
• InChiKey: URXSOSNDFNNLCM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.18
• 重原子数：
  23.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  57.01
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  ethyl (4,5-diphenyl-4H-1,2,4-triazol-3-ylthio)formate 在 一水合肼 、 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 20.0h， 生成 5-(4,5-diphenyl-4H-1,2,4-triazol-3-ylthio)-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
  参考文献：
  名称：

  Synthesis, in vitro cytotoxicity, and antibacterial studies of new asymmetric bis-1,2,4-triazoles

  摘要：

  A series of asymmetric bis-1,2,4-triazoles (4a-l) were synthesized from respective 1,2,4-triazole-3-thiocarbohydrazides (2a, b) via base catalyzed dehydrative cyclization of thiosemicarbazide intermediates (3a-l). The synthesized compounds were characterized by IR, H-1-NMR, C-13-NMR, and Mass spectral studies. The asymmetric bis-1,2,4-triazole derivatives (4a-l) were evaluated for in vitro antioxidant activity by DPPH radical scavenging assay method. The compounds with significant antioxidant potential were evaluated for in vitro cytotoxicity by MTT assay method against HT29 (Human adenocarcinoma) and MDA-231 (Human breast cancer) cancer cell lines. All the synthesized compounds were evaluated for in vitro antibacterial activity against Bacillus subtilus (ATCC 6633), Staphylococcus aureus (ATCC-25923), Escherichia coli (ATCC-25922), and Pseudomonas aeruginosa (ATCC-27853).

  DOI：

  10.1007/s00044-012-0209-5
• 作为产物：
  描述：

  氯甲酸乙酯 、 4,5-二苯基-4H-1,2,4-噻唑-3-硫醇 在 potassium carbonate 作用下， 以 丙酮 为溶剂， 反应 8.0h， 生成 ethyl (4,5-diphenyl-4H-1,2,4-triazol-3-ylthio)formate
  参考文献：
  名称：

  Synthesis, in vitro cytotoxicity, and antibacterial studies of new asymmetric bis-1,2,4-triazoles

  摘要：

  A series of asymmetric bis-1,2,4-triazoles (4a-l) were synthesized from respective 1,2,4-triazole-3-thiocarbohydrazides (2a, b) via base catalyzed dehydrative cyclization of thiosemicarbazide intermediates (3a-l). The synthesized compounds were characterized by IR, H-1-NMR, C-13-NMR, and Mass spectral studies. The asymmetric bis-1,2,4-triazole derivatives (4a-l) were evaluated for in vitro antioxidant activity by DPPH radical scavenging assay method. The compounds with significant antioxidant potential were evaluated for in vitro cytotoxicity by MTT assay method against HT29 (Human adenocarcinoma) and MDA-231 (Human breast cancer) cancer cell lines. All the synthesized compounds were evaluated for in vitro antibacterial activity against Bacillus subtilus (ATCC 6633), Staphylococcus aureus (ATCC-25923), Escherichia coli (ATCC-25922), and Pseudomonas aeruginosa (ATCC-27853).

  DOI：

  10.1007/s00044-012-0209-5