4-phenyl-7-(pyridine-4-yl)-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole | 321993-83-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-phenyl-7-(pyridine-4-yl)-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole
• 英文别名: 3-Phenyl-6-(4-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole；3-phenyl-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• CAS: 321993-83-3
• 化学式: C₁₄H₉N₅S
• 分子量: 279.325
• InChiKey: FLGLEKPVJISISW-UHFFFAOYSA-N

物化性质

• 密度：
  1.48±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  84.2
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  copper(II) nitrate trihydrate 、 二氯甲烷 、 4-phenyl-7-(pyridine-4-yl)-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole 以 甲醇 、 二氯甲烷 为溶剂， 以30%的产率得到[Cu(4-phenyl-7-(pyridine-4-yl)-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole)2(NO3)2]*CH2Cl2
  参考文献：
  名称：

  Metal–organic coordination architectures of condensed heterocyclic based 1,2,4-triazole: Syntheses, structures and emission properties

  摘要：

  In efforts to explore the effects of metal ions, ligand structures, counteranions on the structures and properties of metal-organic complexes, seven d(10) metals (Zn and Cd) and transition metals (Cu and Co) coordination compounds with condensed heterocyclic based 1,2,4-triazole 4,7-diphenyl-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole (L-1), 4-phenyl-7-(pyridine-3-yl)-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole (L-2), 4-phenyl-7-(pyridine-4-yl)-1.2,4-triazolo[3,4-b]-1,3,4-thiadiazole (L-3), and 4-(pyridine-3-yl)-7-(pyridine-4-yl)-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole (L-4), Zn(L-1)(2)Cl-2 (1), Co(L-1)(2)Cl-2 (2), {[Cd(L-2)(2)(H2O)(2)]center dot (ClO4)(2)}(infinity) (3), Cd(L-2)(2)(NO3)(2)(H2O)(2) (4), {[Cu(L-3)(2)(NO3)(2)]center dot(CH2O2)}(infinity) (5), {[Cu(L-3)(2)(OH)(MeOH)]center dot(MeOH)(2)center dot BF4}(infinity) (6) and [Cd(L-4)(2)(NO3)2](infinity) (7) were synthesized and structurally characterized by elemental analyses, 1R spectroscopy and single-crystal X-ray diffraction. Complexes 1,2 and 4 have a mononuclear structure, 1 and 2 have similar structure, 3 and 6 have a neutral rhombohedral grid with a (4,4) topology, the coordination network of 3 further assembled into a three-dimensional framework by O-H center dot center dot center dot O hydrogen-bonding interactions, 5 reveals a coordination chain structures consisting of a neutral chain {[Cu(L-3)(2)(NO3)(2)]center dot(CH2Cl2)}(infinity) with the Cu-II centers, and 7 has a coordination chain. Obviously, the structural differences among them are attributable to the difference of metal ions, counter-anions, the locality and amount of coordination atoms in ligands framework. All the complexes are air stable at room temperature. Furthermore, the fluorescent properties of complexes 1, 3, 4, 7 and corresponding ligands have been investigated and discussed. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.05.028
• 作为产物：
  描述：

  异烟酸 、 4-氨基-5-苯基-4H-1,2,4-三唑-3-硫醇 在 三氯氧磷 作用下， 反应 8.0h， 以55%的产率得到4-phenyl-7-(pyridine-4-yl)-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole
  参考文献：
  名称：

  Metal–organic coordination architectures of condensed heterocyclic based 1,2,4-triazole: Syntheses, structures and emission properties

  摘要：

  In efforts to explore the effects of metal ions, ligand structures, counteranions on the structures and properties of metal-organic complexes, seven d(10) metals (Zn and Cd) and transition metals (Cu and Co) coordination compounds with condensed heterocyclic based 1,2,4-triazole 4,7-diphenyl-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole (L-1), 4-phenyl-7-(pyridine-3-yl)-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole (L-2), 4-phenyl-7-(pyridine-4-yl)-1.2,4-triazolo[3,4-b]-1,3,4-thiadiazole (L-3), and 4-(pyridine-3-yl)-7-(pyridine-4-yl)-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole (L-4), Zn(L-1)(2)Cl-2 (1), Co(L-1)(2)Cl-2 (2), {[Cd(L-2)(2)(H2O)(2)]center dot (ClO4)(2)}(infinity) (3), Cd(L-2)(2)(NO3)(2)(H2O)(2) (4), {[Cu(L-3)(2)(NO3)(2)]center dot(CH2O2)}(infinity) (5), {[Cu(L-3)(2)(OH)(MeOH)]center dot(MeOH)(2)center dot BF4}(infinity) (6) and [Cd(L-4)(2)(NO3)2](infinity) (7) were synthesized and structurally characterized by elemental analyses, 1R spectroscopy and single-crystal X-ray diffraction. Complexes 1,2 and 4 have a mononuclear structure, 1 and 2 have similar structure, 3 and 6 have a neutral rhombohedral grid with a (4,4) topology, the coordination network of 3 further assembled into a three-dimensional framework by O-H center dot center dot center dot O hydrogen-bonding interactions, 5 reveals a coordination chain structures consisting of a neutral chain {[Cu(L-3)(2)(NO3)(2)]center dot(CH2Cl2)}(infinity) with the Cu-II centers, and 7 has a coordination chain. Obviously, the structural differences among them are attributable to the difference of metal ions, counter-anions, the locality and amount of coordination atoms in ligands framework. All the complexes are air stable at room temperature. Furthermore, the fluorescent properties of complexes 1, 3, 4, 7 and corresponding ligands have been investigated and discussed. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.05.028