4-[(4-chlorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione | 1038299-96-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-[(4-chlorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
• CAS: 1038299-96-5
• 化学式: C₁₃H₁₀ClN₃S₂
• 分子量: 307.827
• InChiKey: UIUMWIQSWOYGEO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  88
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-[(4-chlorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione 、 溴甲苯 在 caesium carbonate 作用下， 以 乙腈 为溶剂， 生成 3-Benzylsulfanyl-4-[(4-chlorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole
  参考文献：
  名称：

  Triazole derivatives as non-nucleoside inhibitors of HIV-1 reverse transcriptase—Structure–activity relationships and crystallographic analysis

  摘要：

  A series of 3,4,5-trisubstituted 1,2,4-4H triazole derivatives was synthesized and investigated for HIV-1 reverse transcriptase inhibition. An X-ray structure with HIV-1 RT secured the binding mode and allowed the key interactions with the enzyme to be identified.

  DOI：

  10.1016/j.bmcl.2007.11.127
• 作为产物：
  描述：

  N-(4-chlorobenzyl)-2-(thiophene-2-carbonyl)hydrazine-1-carbothioamide 在 碳酸氢钠 作用下， 生成 4-[(4-chlorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
  参考文献：
  名称：

  Triazole derivatives as non-nucleoside inhibitors of HIV-1 reverse transcriptase—Structure–activity relationships and crystallographic analysis

  摘要：

  A series of 3,4,5-trisubstituted 1,2,4-4H triazole derivatives was synthesized and investigated for HIV-1 reverse transcriptase inhibition. An X-ray structure with HIV-1 RT secured the binding mode and allowed the key interactions with the enzyme to be identified.

  DOI：

  10.1016/j.bmcl.2007.11.127

文献信息

• Triazole derivatives as non-nucleoside inhibitors of HIV-1 reverse transcriptase—Structure–activity relationships and crystallographic analysis
  作者：Thorsten A. Kirschberg、Mini Balakrishnan、Wei Huang、Rebecca Hluhanich、Nilima Kutty、Albert C. Liclican、Damian J. McColl、Neil H. Squires、Eric B. Lansdon

  DOI：10.1016/j.bmcl.2007.11.127

  日期：2008.2

  A series of 3,4,5-trisubstituted 1,2,4-4H triazole derivatives was synthesized and investigated for HIV-1 reverse transcriptase inhibition. An X-ray structure with HIV-1 RT secured the binding mode and allowed the key interactions with the enzyme to be identified.