3-(3-chlorophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione | 1427279-09-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-(3-chlorophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione
• CAS: 1427279-09-1
• 化学式: C₁₃H₁₆ClN₃S
• 分子量: 281.809
• InChiKey: ZBWVNYMOPQGFMP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  18
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  59.7
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  1-(3-chlorobenzoyl)-4-pentylthiosemicarbazide 在 sodium hydroxide 作用下， 反应 2.0h， 以90%的产率得到3-(3-chlorophenyl)-4-pentyl-1H-1,2,4-triazole-5-thione
  参考文献：
  名称：

  Synthesis, characterization and preliminary anticonvulsant evaluation of some 4-alkyl-1,2,4-triazoles

  摘要：

  Designed and synthesized 4-alkyl-1,2,4-triazole-3-thione derivatives showed significant anticonvulsant activity, determined in the maximal electroshock-induced seizure (MES) test. The chemical structure of all new compounds was confirmed by spectral methods (H-1 NMR, C-13 NMR, IR, MS). A sensitive and selective method was elaborated for the determination of the anticonvulsant compounds levels in mice brain tissue, based on HPLC with diode array detector (DAD). Chromatographic tests showed that lack of anticonvulsant effect of two derivatives (15,16) with long alkyl chains at N-4 position of the 1,2,4-triazole ring was due to the inability to cross the blood brain barrier (BBB). (C) 2012 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2012.11.026