2-[(4-Benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine | 1012073-82-3

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 2-[(4-Benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
• CAS: 1012073-82-3
• 化学式: C₁₉H₁₆N₄S₂
• 分子量: 364.495
• InChiKey: NPIBVIMOEJPZJO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  25
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  97.1
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2-溴甲基吡啶 、 在 caesium carbonate 作用下， 以 乙腈 为溶剂， 生成 2-[(4-Benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
  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.