5-Methyl-1-(4-nitrophenyl)-1H-1,2,3-triazole-4-carbonyl chloride | 88958-24-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-Methyl-1-(4-nitrophenyl)-1H-1,2,3-triazole-4-carbonyl chloride
• 英文别名: 5-methyl-1-(4-nitrophenyl)triazole-4-carbonyl chloride
• CAS: 88958-24-1
• 化学式: C₁₀H₇ClN₄O₃
• 分子量: 266.644
• InChiKey: MMEZLZAGDCRQTP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  93.6
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4-癸氧基苯酚 、 5-Methyl-1-(4-nitrophenyl)-1H-1,2,3-triazole-4-carbonyl chloride 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 48.0h， 以50%的产率得到4-(decyloxy)phenyl 5-methyl-1-(4-nitrophenyl)-1H-1,2,3-triazole-4-carboxylate
  参考文献：
  名称：

  Synthesis and mesomorphic properties of novel [1,2,3]-triazole mesogenic based compounds

  摘要：

  A series of five-membered heterocyclic 1,2,3-triazole derivatives with different substituents in N1 position was synthesized. The heterocyclic moiety was connected through an ester function to a p-decyloxyphenyl or p-decyloxybiphenyl tails Polarized microscopy studies, X-ray scattering and differential scanning calorimetry (DSC) analysis revealed that the target compounds exhibit enantiotropic liquid crystalline properties. Their mesomorphic behavior is closely related to the nature of the substituent X present in N1 position of the heterocycle. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2012.09.020
• 作为产物：
  描述：

  methyl 5-methyl-1-(4-nitrophenyl)-1H-1,2,3-triazole-4-carboxylate 在 氯化亚砜 、 sodium hydroxide 作用下， 反应 24.0h， 生成 5-Methyl-1-(4-nitrophenyl)-1H-1,2,3-triazole-4-carbonyl chloride
  参考文献：
  名称：

  Synthesis and mesomorphic properties of novel [1,2,3]-triazole mesogenic based compounds

  摘要：

  A series of five-membered heterocyclic 1,2,3-triazole derivatives with different substituents in N1 position was synthesized. The heterocyclic moiety was connected through an ester function to a p-decyloxyphenyl or p-decyloxybiphenyl tails Polarized microscopy studies, X-ray scattering and differential scanning calorimetry (DSC) analysis revealed that the target compounds exhibit enantiotropic liquid crystalline properties. Their mesomorphic behavior is closely related to the nature of the substituent X present in N1 position of the heterocycle. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2012.09.020

文献信息

• The Synthesis of Some New (<i>S</i>)-1-Aryl-<i>N</i>-(1-hydroxy-3-phenylpropan-2-yl)-5-methyl-1<i>H</i>-1,2,3-triazole-4-carboxamide
  作者：G.-L. Shen、Z.-B. Chen、Z.-F. Wu、H.-S. Dong

  DOI：10.1002/jhet.1567

  日期：2013.7

  new (S)‐1‐aryl‐N‐(1‐hydroxy‐3‐phenylpropan‐2‐yl)‐5‐methyl‐1 H‐1,2,3‐triazole‐4‐carboxamides 4a, 4b, 4c, 4d, 4e, 4f, 4g, 4h, 4i, 4j have been synthesized and established by 1H and 13C NMR, IR, MS spectra, CHN analyses, and x‐ray diffraction crystallography. The molecular conformation and packing is stabilized by interactions of intermolecular H‐bond O2’‐H2'···O1, O2‐H2···O1’ and intramolecular H‐bond N4’‐H4'N···N3’

  一些新的（S）-1-芳基-N-（1-羟基-3-苯基丙烷-2-基）-5-甲基-1  H -1,2,3-三唑-4羧酰胺4a，4b，4c，已通过1 H和13合成并建立了4d，4e，4f，4g，4h，4i，4jC NMR，IR，MS光谱，CHN分析和X射线衍射晶体学。分子间H键O2'-H2'··O1，O2‐H2···O1'和分子内H键N4'-H4'N··N3'，N4的相互作用稳定了分子构象和堆积'-H4'N···O2'，N4-H4N···N3，N4- ···O2。五个数字的两个环是通过分子中的H键形成的。