1,4-bis[5-(N,N-diethylcarbamoyl)thio-4-cyclohexyl-1,2,4-triazol-3-yl]butane | 1266399-79-4

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 1,4-bis[5-(N,N-diethylcarbamoyl)thio-4-cyclohexyl-1,2,4-triazol-3-yl]butane
• 英文别名: S-[[4-cyclohexyl-5-[4-[4-cyclohexyl-5-(diethylcarbamoylsulfanyl)-1,2,4-triazol-3-yl]butyl]-1,2,4-triazol-3-yl]] N,N-diethylcarbamothioate
• CAS: 1266399-79-4
• 化学式: C₃₀H₅₀N₈O₂S₂
• 分子量: 618.911
• InChiKey: LACGANHJWQTSTR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  42
• 可旋转键数：
  15
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  153
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  己二酸二酰肼 在 potassium carbonate 作用下， 以 丙酮 为溶剂， 反应 8.0h， 生成 1,4-bis[5-(N,N-diethylcarbamoyl)thio-4-cyclohexyl-1,2,4-triazol-3-yl]butane
  参考文献：
  名称：

  Synthesis, in vitro cytotoxicity, and anti-microbial studies of 1,4-bis(4-substituted-5-mercapto-1,2,4-triazol-3-yl)butanes

  摘要：

  Synthesis and evaluation of cytotoxicity and anti-microbial activity of a series of 1,4-bis(4-substituted-5-mercapto-1,2,4-triazol-3-yl)butane derivatives comprising thioether functionality and other pharmacophore modifications are described. All the newly synthesized compounds were characterized by IR, NMR, elemental analyses, and mass spectral studies. The compounds 4a-f, 5a-f, and 6a-f were evaluated for in vitro cytotoxicity potential using the standard MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide) assay against a panel of three human cancer cell lines: Lung carcinoma A-549, Colon carcinoma HT-29, and Breast Cancer MDA MB-231. All the compounds were subjected to in vitro anti-bacterial activity against Bacillus subtilus (ATCC 6633), Staphylococcus aureus (ATCC-25923), Escherichia coli (ATCC-25922), and Pseudomonas aeruginosa (ATCC-27853) and their minimal inhibitory concentrations were determined.

  DOI：

  10.1007/s00044-010-9517-9

文献信息

• Synthesis, in vitro cytotoxicity, and anti-microbial studies of 1,4-bis(4-substituted-5-mercapto-1,2,4-triazol-3-yl)butanes
  作者：Madhusudan Purohit、Yergeri C. Mayur

  DOI：10.1007/s00044-010-9517-9

  日期：2012.2

  Synthesis and evaluation of cytotoxicity and anti-microbial activity of a series of 1,4-bis(4-substituted-5-mercapto-1,2,4-triazol-3-yl)butane derivatives comprising thioether functionality and other pharmacophore modifications are described. All the newly synthesized compounds were characterized by IR, NMR, elemental analyses, and mass spectral studies. The compounds 4a-f, 5a-f, and 6a-f were evaluated for in vitro cytotoxicity potential using the standard MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide) assay against a panel of three human cancer cell lines: Lung carcinoma A-549, Colon carcinoma HT-29, and Breast Cancer MDA MB-231. All the compounds were subjected to in vitro anti-bacterial activity against Bacillus subtilus (ATCC 6633), Staphylococcus aureus (ATCC-25923), Escherichia coli (ATCC-25922), and Pseudomonas aeruginosa (ATCC-27853) and their minimal inhibitory concentrations were determined.