3-(3-oxyphenyl)-5-(pyrazine-2-yl)-1,2,4-triazole | 1171933-34-8

• 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-(3-oxyphenyl)-5-(pyrazine-2-yl)-1,2,4-triazole
• 英文别名: 3-(5-pyrazin-2-yl-1H-1,2,4-triazol-3-yl)phenol
• CAS: 1171933-34-8
• 化学式: C₁₂H₉N₅O
• 分子量: 239.236
• InChiKey: KKHIVKXQTUEUCO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  87.6
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  copper(II) nitrate trihydrate 、 3-(3-oxyphenyl)-5-(pyrazine-2-yl)-1,2,4-triazole 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 96.0h， 以43%的产率得到[Cu(3-(3-oxyphenyl)-5-(pyrazine-2-yl)-1,2,4-triazole(-1H))2]
  参考文献：
  名称：

  Syntheses, Structures, and Characterization of Three New Complexes Constructed From Triazolyl N-Heterocyclic Ligand

  摘要：

  Treatment of triazolyl ligand 3-(3-oxyphenyl)-5-(pyrazine-2-yl)-1,2,4-triazole (opt) with Cu(NO3)(2)3H(2)O, Co(NO3)(2)3H(2)O or NiCl(2)6H(2)O resulted in three new complexes, [Cu(opt)(2)] (1), [Co(opt)(2)(H2O)(2)] (2), [Ni(opt)(2)(H2O)(2)] (3). Single-crystal X-ray crystallographic analyses reveal that all complexes 1-3 present mononuclear structures. Interestingly, various interactions and hydrogen bonds interactions are discovered and extend these mononuclear structures to 3-D supramolecular networks. Notably, complex 1 presents the cavity construction with the approximate channel diameter 11.835 angstrom. Furthermore, the thermal analyses results are in reasonable agreement with the crystal structure analyses of complexes 1-3.

  DOI：

  10.1080/15533174.2013.783857

文献信息

• Syntheses, Structures, and Characterization of Three New Complexes Constructed From Triazolyl N-Heterocyclic Ligand
  作者：Qinqin Yuan、Ming Zhao、Songhe Zhang、Hongwei Hou、Jinpeng Li、Shujun Zhu、Xiaoli Gao、Huan Sun、Yaoting Fan、Junbiao Chang

  DOI：10.1080/15533174.2013.783857

  日期：2014.4.21

  Treatment of triazolyl ligand 3-(3-oxyphenyl)-5-(pyrazine-2-yl)-1,2,4-triazole (opt) with Cu(NO3)(2)3H(2)O, Co(NO3)(2)3H(2)O or NiCl(2)6H(2)O resulted in three new complexes, [Cu(opt)(2)] (1), [Co(opt)(2)(H2O)(2)] (2), [Ni(opt)(2)(H2O)(2)] (3). Single-crystal X-ray crystallographic analyses reveal that all complexes 1-3 present mononuclear structures. Interestingly, various interactions and hydrogen bonds interactions are discovered and extend these mononuclear structures to 3-D supramolecular networks. Notably, complex 1 presents the cavity construction with the approximate channel diameter 11.835 angstrom. Furthermore, the thermal analyses results are in reasonable agreement with the crystal structure analyses of complexes 1-3.