5,5'-(butane-1,4-diyl)bis(4-(p-tolyl)-4H-1,2,4-triazole-3-thiol) | 64546-22-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5,5'-(butane-1,4-diyl)bis(4-(p-tolyl)-4H-1,2,4-triazole-3-thiol)
• 英文别名: 4,4'-di-p-tolyl-2,4,2',4'-tetrahydro-5,5'-butane-1,4-diyl-bis-[1,2,4]triazole-3-thione
• CAS: 64546-22-1
• 化学式: C₂₂H₂₄N₆S₂
• 分子量: 436.605
• InChiKey: SMCVDZHBQUQHTA-UHFFFAOYSA-N

物化性质

• 熔点：
  >300 °C
• 沸点：
  568.5±60.0 °C(Predicted)
• 密度：
  1.32±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.61
• 重原子数：
  30.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  61.42
• 氢给体数：
  2.0
• 氢受体数：
  8.0

文献信息

• Synthesis and Cytotoxicity of Bis-1,3,4-oxadiazoles and Bis-pyrazoles Derived from 1,4-Bis[5-thio-4-substituted-1,2,4-triazol-3-Yl]-butane and Their DNA Binding Studies
  作者：Madhusudan Purohit、V.V.S. Rajendra Prasad、Yergeri C. Mayur

  DOI：10.1002/ardp.201000177

  日期：2011.4

  substitued‐1,2,4‐triazol‐3‐yl]‐butane 13‐18 were prepared from 1,4‐bis(5[hydrazinocarbonylmethylthio]‐4‐substituted‐1,2,4‐triazol‐3‐yl) butane based derivativess were synthesized 1‐6. All the synthesized compounds were characterized by IR, NMR and Mass spectral studies. The synthesized compounds 7‐18 were screened for in‐vitro cytotoxicity potential using the standard MTT (3‐(4,5‐dimethylthiazol‐2‐yl)‐2

  新系列1,4-双[5-(5-mercapto-1,3,4-oxadiazol-2-yl-methyl)-thio-4-located-1,2,4-triazol-3-yl] -丁烷 7-12 和 1,4-双 [5- (1-oxo-1- (3,5 二甲基吡唑-1-基) -甲基) -硫代-4-取代的-1,2,4-三唑- 3-基]-丁烷13-18由1,4-双（5[肼基羰基甲硫基]-4-取代-1,2,4-三唑-3-基）丁烷衍生物合成1-6。所有合成的化合物均通过红外、核磁共振和质谱研究进行表征。使用标准 MTT（3-（4,5-二甲基噻唑-2-基）-2,5-溴化二苯基四唑鎓）针对一组三种人类癌细胞系筛选合成的化合物 7-18 的体外细胞毒性潜力：肺癌 A-549、结肠癌 HT-29 和乳腺癌 MDA MB-231。通过吸收滴定法对三种有效分子进行了 DNA 结合研究。
• 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.
• Ram, Vishnu J.; Vlietinck, Arnold J., Journal of Heterocyclic Chemistry, 1988, vol. 25, p. 253 - 256
  作者：Ram, Vishnu J.、Vlietinck, Arnold J.

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