5-(4-chlorobenzyloxymethyl)-4-(4-phenylbenzyl)-3-(methylmercapto)-4H-[1,2,4]triazole | 1257330-61-2

• 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: 5-(4-chlorobenzyloxymethyl)-4-(4-phenylbenzyl)-3-(methylmercapto)-4H-[1,2,4]triazole
• 英文别名: 3-[(4-chlorophenoxy)methyl]-5-methylsulfanyl-4-[(4-phenylphenyl)methyl]-1,2,4-triazole
• CAS: 1257330-61-2
• 化学式: C₂₃H₂₀ClN₃OS
• 分子量: 421.95
• InChiKey: GZDIRDYOBJNXCF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  29
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  65.2
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  5-(4-chlorobenzyloxymethyl)-4-(4-phenylbenzyl)-2,4-dihydro[1,2,4]triazole-3-thiol potassium salt 、 碘甲烷 以 甲醇 为溶剂， 反应 18.0h， 以100%的产率得到5-(4-chlorobenzyloxymethyl)-4-(4-phenylbenzyl)-3-(methylmercapto)-4H-[1,2,4]triazole
  参考文献：
  名称：

  New non-hydroxamic ADAMTS-5 inhibitors based on the 1,2,4-triazole-3-thiol scaffold

  摘要：

  In this Letter we describe the design, synthesis, screening, and optimization of a new family of ADAMTS-5 inhibitors. These inhibitors display an original 1,2,4-triazole-3-thiol scaffold as a putative zinc binding-group. In vitro results are rationalized by in silico docking of the compounds in ADAMTS-5's crystal structure. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.08.108

文献信息

• New non-hydroxamic ADAMTS-5 inhibitors based on the 1,2,4-triazole-3-thiol scaffold
  作者：Lucie Maingot、Florence Leroux、Valérie Landry、Julie Dumont、Hideaki Nagase、Bruno Villoutreix、Olivier Sperandio、Rebecca Deprez-Poulain、Benoit Deprez

  DOI：10.1016/j.bmcl.2010.08.108

  日期：2010.11

  In this Letter we describe the design, synthesis, screening, and optimization of a new family of ADAMTS-5 inhibitors. These inhibitors display an original 1,2,4-triazole-3-thiol scaffold as a putative zinc binding-group. In vitro results are rationalized by in silico docking of the compounds in ADAMTS-5's crystal structure. (C) 2010 Elsevier Ltd. All rights reserved.