3-ethyl-5-methyl-1H-[1,2,4]triazole | 1152889-53-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-ethyl-5-methyl-1H-[1,2,4]triazole
• 英文别名: 3-Methyl-5-ethyl-1H-1,2,4-triazole；3-ethyl-5-methyl-1H-1,2,4-triazole
• CAS: 1152889-53-6
• 化学式: C₅H₉N₃
• 分子量: 111.147
• InChiKey: GTLYEWOHOZSGGN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  8
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  41.6
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-ethyl-5-methyl-1H-[1,2,4]triazole 在 palladium on activated charcoal 、 氢气 、 caesium carbonate 、 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 乙醇 、 二氯甲烷 、 乙腈 为溶剂， 反应 4.5h， 生成 2-(5-ethyl-3-methyl-[1,2,4]triazol-1-yl)-1-{(R)-2-methyl-4-[2-trifluoromethyl-4-(2-trifluoromethylpyrimidin-5-yl)thiazol-5-yl]piperazin-1-yl}ethanone
  参考文献：
  名称：

  Discovery of Clinical Candidate ACT-777991, a Potent CXCR3 Antagonist for Antigen-Driven and Inflammatory Pathologies

  摘要：

  DOI：

  10.1021/acs.jmedchem.3c00074
• 作为产物：
  描述：

  N-[(Z)-1-aminoethylideneamino]propanamide 以 乙腈 为溶剂， 反应 24.0h， 生成 3-ethyl-5-methyl-1H-[1,2,4]triazole
  参考文献：
  名称：

  Combinatorial Synthesis of 3,5-Dimethylene Substituted 1,2,4-Triazoles

  摘要：

  通过相应的腈和羧酸分别生成的带有亚甲基连接R基团的咪达特和酰肼进行组合环化反应，提供了大量3,5-二亚甲基取代的1,2,4-三唑库。

  DOI：

  10.2174/138620711794474033

文献信息

• [EN] 1-(PIPERAZIN-1-YL)-2-([1,2,4]TRIAZOL-1-YL)-ETHANONE DERIVATIVES<br/>[FR] DÉRIVÉS DE 1-(PIPÉRAZIN-1-YL)-2-([1,2,4]TRIAZOL-1-YL)-ÉTHANONE
  申请人：ACTELION PHARMACEUTICALS LTD

  公开号：WO2015011099A1

  公开（公告）日：2015-01-29

  The invention relates to compounds of Formula (I) wherein X, Y, R1, R2, R3, R4 and R5 are as described in the description; to pharmaceutically acceptable salts thereof, and to the use of such compounds as medicaments, especially as modulators of the CXCR3 receptor.

  本发明涉及公式（I）中的化合物，其中X、Y、R1、R2、R3、R4和R5如描述中所述；以及其药学上可接受的盐，以及将这些化合物用作药物，特别是作为CXCR3受体调节剂。
• Isoreticular 3D zinc(II) frameworks constructed by unsymmetric 1,2,4-triazolate ligands: Syntheses, structures, and sorption properties
  作者：Ai-Xin Zhu、Yan Liu、Wei-Xiong Zhang

  DOI：10.1016/j.inoche.2013.01.023

  日期：2013.4

  Three isoreticular metal-organic frameworks based on ternary zinc(II)/triazolate/X (X = OAc-, Cl-) metal azolate frameworks, namely [Zn(mtz)(OAc)]center dot H2O (1, Hmtz=3-methyl-1,2,4-triazole), [Zn(etz)(OAc)]center dot 0.5H(2)O (2, Hetz=3-ethyl-1,2,4-triazole) and [Zn(metz)Cl]center dot 0.25H(2)O (3, Hmetz=3-methyl-5-ethyl-1,2,4-triazole), have been synthesized by changing the substituent groups on asymmetric 1,2,4-triazolates and auxiliary anions (OAc- or Cl-). These frameworks have a 3-connected 4.8.10-lvt-a topological network, which can be also simplified into a 4-connected lvt net by further denoting dinuclear [Zn-2(triazole)(2)] subunits as a square-planar 4-connected node. 1 exhibits a porous structure with 1D (d=3.0 angstrom) effective channels showing the selective adsorption behaviors of CO2 over N-2, whereas 2 and 3 are nonporous structures. Crown Copyright (C) 2013 Published by Elsevier B.V. All rights reserved.
• Combinatorial Synthesis of 3,5-Dimethylene Substituted 1,2,4-Triazoles
  作者：Scott S. Woodard、Kevin D. Jerome

  DOI：10.2174/138620711794474033

  日期：2011.2.1

  Combinatorial cyclizations of imidates and hydrazides with methylene linked R groups, generated from the corresponding nitriles and carboxylic acids, respectively, provided a large library of 3,5-dimethylene substituted 1,2,4- trizoles.

  通过相应的腈和羧酸分别生成的带有亚甲基连接R基团的咪达特和酰肼进行组合环化反应，提供了大量3,5-二亚甲基取代的1,2,4-三唑库。
• Discovery of Clinical Candidate ACT-777991, a Potent CXCR3 Antagonist for Antigen-Driven and Inflammatory Pathologies
  作者：Emmanuel A. Meyer、Päivi Äänismaa、Eric A. Ertel、Eva Hühn、Daniel S. Strasser、Markus Rey、Mark J. Murphy、Marianne M. Martinic、Laetitia Pouzol、Sylvie Froidevaux、Marcel P. Keller、Eva Caroff

  DOI：10.1021/acs.jmedchem.3c00074

  日期：2023.3.23