4-benzyl-3-(benzylthio)-5-thien-2-yl-4H-1,2,4-triazole | 139614-68-9

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 4-benzyl-3-(benzylthio)-5-thien-2-yl-4H-1,2,4-triazole
• 英文别名: 4-Benzyl-3-(benzylsulfanyl)-5-(2-thienyl)-4H-1,2,4-triazole；4-benzyl-3-benzylsulfanyl-5-thiophen-2-yl-1,2,4-triazole
• CAS: 139614-68-9
• 化学式: C₂₀H₁₇N₃S₂
• 分子量: 363.507
• InChiKey: ULCIPVKFIOCNDJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  25
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.1
• 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-benzyl-5-thiophen-2-yl-4H-[1,2,4]triazole-3-thiol 、 溴甲苯 在 caesium carbonate 作用下， 以 乙腈 为溶剂， 生成 4-benzyl-3-(benzylthio)-5-thien-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 and method of using the same to treat HIV infections
  申请人：Olson Matthew

  公开号：US20050209287A1

  公开（公告）日：2005-09-22

  The present invention is directed to compounds of formula (I): wherein R 1 , R 2 and R 3 are independently selected from the group consisting of alkyl, alkenyl, alkynyl, cycloalkyl, aryl and heteroaryl and X 1 and X 2 are independently a bond or an linker group of 1 to 6 atoms and may be optional substituted or oxidized, or a prodrug, a pharmaceutically acceptable salt or a pharmaceutically active metabolite thereof. The invention is also directed to methods of using the same for treating HIV infections, or AIDs or preventing viral replication.

  本发明涉及以下式(I)的化合物：其中R1、R2和R3分别独立地选择自烷基、烯基、炔基、环烷基、芳基和杂芳基的群组，X1和X2独立地为1至6个原子的键或连接基，并且可以是可选择取代或氧化的，或者是一个前药、药学上可接受的盐或其药理活性代谢物。该发明还涉及使用相同的方法来治疗HIV感染，或艾滋病，或预防病毒复制。
• US7563905B2
  申请人：——

  公开号：US7563905B2

  公开（公告）日：2009-07-21
• [EN] TRIAZOLE DERIVATIVES AND METHOD OF USING THE SAME TO TREAT HIV INFECTIONS<br/>[FR] DERIVES DE TRIAZOLE ET LEUR METHODE D'UTILISATION POUR TRAITER LES INFECTIONS PAR LE VIH
  申请人：WYETH CORP

  公开号：WO2005090320A2

  公开（公告）日：2005-09-29

  The present invention is directed to compounds of formula (I) wherein R1, R2 and R3 are independently selected from the group consisting of alkyl, alkenyl, alkynyl, cycloalkyl, aryl and heteroaryl and Xl and X2 are independently a bond or an linker group of 1 to 6 atoms and may be optional substituted or oxidized, or a prodrug, a pharmaceutically acceptable salt or a pharmaceutically active metabolite thereof. The invention is also directed to methods of using the same for treating HIV infections, or AIDS or preventing viral replication.