3-(benzylsulfanyl)-4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole | 586995-86-0

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 3-(benzylsulfanyl)-4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole
• 英文别名: 3-benzylsulfanyl-4-methyl-5-thiophen-2-yl-1,2,4-triazole
• CAS: 586995-86-0
• 化学式: C₁₄H₁₃N₃S₂
• 分子量: 287.409
• InChiKey: ZCDJJCRHQLWCOY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  84.2
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4-甲基-5-(2-噻吩)-4H-1,2,4-噻唑-3-硫醇 、 溴甲苯 在 caesium carbonate 作用下， 以 乙腈 为溶剂， 生成 3-(benzylsulfanyl)-4-methyl-5-(thiophen-2-yl)-4H-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

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.