3-(2-Pyridyl)-5-(2-hydroxyphenyl)-1,2,4-triazol | 30091-63-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 3-(2-Pyridyl)-5-(2-hydroxyphenyl)-1,2,4-triazol
• 英文别名: salicilyl picolinamide hydrazone；2-(5-pyridin-2-yl-2,3-dihydro-1(4)H-[1,2,4]triazol-3-yl)-phenol；2-(5-pyridin-2-yl-2,3-dihydro-1H-1,2,4-triazol-3-yl)phenol
• CAS: 30091-63-5
• 化学式: C₁₃H₁₂N₄O
• 分子量: 240.264
• InChiKey: FIZDBNMLNPIKCY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  69.5
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  copper(ll) bromide 、 3-(2-Pyridyl)-5-(2-hydroxyphenyl)-1,2,4-triazol 以 甲醇 、 乙腈 为溶剂， 以23%的产率得到[Cu4Cu2Br10(picolinamide hydrazone)]
  参考文献：
  名称：

  A Novel Hexanuclear Mixed Oxidation State Cu^II₄Cu^I₂ Cluster Complex Exhibiting Weak Ferromagnetic Exchange

  摘要：

  The complex [(PAH)(4)(Cu4Cu2Br10)-Cu-II-Br-I] (1) (PAH = picolinamide hydrazone) containing a (Cu4Cu2I)-Cu-II hexanuclear cluster, with two well-separated Cu-2(II) dinuclear centers, results from a redox reaction involving a hydrolytically unstable ligand, salicilyl picolinamide hydrazone, and CuBr2 in aqueous acetonitrile. The Cu-II centers are axially bridged via long bromine contacts, leading to ferromagnetic exchange (2J = 4.04 cm(-1)). Density functional calculations have been carried out, giving a comparable singlet-triplet splitting energy. 1 crystallizes in the triclinic system, space group P1, with a = 9.253(3) Angstrom, b = 18.159(3) Angstrom, c = 7.199(5) Angstrom, alpha = 91.31(3)degrees, beta = 107,35(4)degrees, gamma = 104.22(2)degrees, and Z = 2.

  DOI：

  10.1021/ic0204631