5-hexyl-4H-1,2,4-triazole-3-thiol | 69480-19-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-hexyl-4H-1,2,4-triazole-3-thiol
• 英文别名: 5-Hexyl-1,2-dihydro-1,2,4-triazole-3-thione
• CAS: 69480-19-9
• 化学式: C₈H₁₅N₃S
• 分子量: 185.293
• InChiKey: HIRMAUHNLQGSGK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  12
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  68.5
• 氢给体数：
  2
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  庚酸 、 氨基硫脲 反应 6.0h， 以17%的产率得到5-hexyl-4H-1,2,4-triazole-3-thiol
  参考文献：
  名称：

  3-Mercapto-1,2,4-triazoles and N-acylated thiosemicarbazides as metallo-β-lactamase inhibitors

  摘要：

  The production of beta-lactamases is an effective strategy by which pathogenic bacteria can develop resistance against beta-lactam antibiotics. While inhibitors of serine-beta-lactamases are widely used in combination therapy with b-lactam antibiotics, there are no clinically available inhibitors of metallo-beta-lactamases (MBLs), and so there is a need for the development of such inhibitors. This work describes the optimisation of a lead inhibitor previously identified by fragment screening of a compound library. We also report that thiosemicarbazide intermediates in the syntheses of these compounds are also moderately potent inhibitors of the IMP-1 MBL from Pseudomonas aeruginosa. The interactions of these inhibitors with the active site of IMP-1 were examined using in silico methods. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.10.116

文献信息

• US4178253A
  申请人：——

  公开号：US4178253A

  公开（公告）日：1979-12-11