| 1332599-67-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• CAS: 1332599-67-3
• 化学式: C₁₁H₁₁ClN₄OS
• 分子量: 282.754
• InChiKey: XMQNCNMVOZOQSR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.85
• 重原子数：
  18.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  59.81
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  甲基丁胺 、 在 三乙胺 作用下， 以 苯 为溶剂， 以74.2%的产率得到2-[butyl(methyl)amino]-N-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
  参考文献：
  名称：

  Synthesis and evaluation of 4-(substituted)-acetylamino-3-mercapto-5-(4-substituted) phenyl-1,2,4-triazole derivatives as antimicrobial agents

  摘要：

  Triazoles and its derivatives are found to possess diverse applications in the field of medicine and industry. A series of novel 1,2,4-triazole derivatives have been synthesized as novel antimicrobial agents starting from different 4-substituted benzoic acids. The chemical structures of these newly synthesized compounds were elucidated by Fourier transform infrared spectroscopy (FTIR), H-1 NMR, C-13 NMR, FAB(+)-MS spectral data, and elemental analysis. Their antimicrobial activities were investigated against four bacterial strains S. aureus (ATCC-25923), P. aeruginosa (ATCC-27853), E. coli (ATCC-8739), B. subtilis (ATCC-6633) and three fungal strains C. albicans (MTCC-227), A. niger (MTCC-3323), and F. oxysporum (MTCC-2087). Preliminary results indicate that some of them exhibit promising activities and deserve further consideration.

  DOI：

  10.1007/s00044-011-9708-z
• 作为产物：
  描述：

  氯乙酰氯 、 4-氨基-5-对甲苯基-4H-[1,2,4]噻唑-3-硫醇 以 1,4-二氧六环 为溶剂， 反应 1.0h， 生成
  参考文献：
  名称：

  Synthesis and evaluation of 4-(substituted)-acetylamino-3-mercapto-5-(4-substituted) phenyl-1,2,4-triazole derivatives as antimicrobial agents

  摘要：

  Triazoles and its derivatives are found to possess diverse applications in the field of medicine and industry. A series of novel 1,2,4-triazole derivatives have been synthesized as novel antimicrobial agents starting from different 4-substituted benzoic acids. The chemical structures of these newly synthesized compounds were elucidated by Fourier transform infrared spectroscopy (FTIR), H-1 NMR, C-13 NMR, FAB(+)-MS spectral data, and elemental analysis. Their antimicrobial activities were investigated against four bacterial strains S. aureus (ATCC-25923), P. aeruginosa (ATCC-27853), E. coli (ATCC-8739), B. subtilis (ATCC-6633) and three fungal strains C. albicans (MTCC-227), A. niger (MTCC-3323), and F. oxysporum (MTCC-2087). Preliminary results indicate that some of them exhibit promising activities and deserve further consideration.

  DOI：

  10.1007/s00044-011-9708-z