1H-3-(3-pyridyl)-5-(4-pyridyl)-1,2,4-triazole monohydrate | 1299291-68-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 1H-3-(3-pyridyl)-5-(4-pyridyl)-1,2,4-triazole monohydrate
• 英文别名: [3,4'-Hbpt]*H2O
• CAS: 1299291-68-1
• 化学式: C₁₂H₉N₅*H₂O
• 分子量: 241.252
• InChiKey: QXFZEIPOGHOWIY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  18.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  98.85
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  间苯二甲酸 、 1H-3-(3-pyridyl)-5-(4-pyridyl)-1,2,4-triazole monohydrate 、 nickel(II) acetate tetrahydrate 以 水 为溶剂， 以25%的产率得到[Ni(1H-3-(3-pyridyl)-5-(4-pyridyl)-1,2,4-triazole)(isophthalic acid-2H)]
  参考文献：
  名称：

  R-phenyldicarboxyl (R=H, NO2 and COOH) modular effect on Ni(II) coordination polymers incorporated with a versatile connector 1H-3-(3-pyridyl)-5-(4-pyridyl)-1,2,4-triazole

  摘要：

  Based on the versatile ligand 1H-3-(3-pyridyl)-5-(4-pyridyl)-1,2,4-triazole (3,4'-Hbpt) (1), a series of coordination compounds [Ni(3,4'-Hbpt)(ip)] (2) [Ni(3,4'-Hbpt)2(tp)(H2O)(2)] (3), [Ni-2(3,4'-Hbpt)(5-NO2-ip)(2)(H2O)(4)] (4) and [Ni(3,4'-Hbpt)(pm)(0.5)(H2O)(3)]center dot 2H(2)O (5) have been hydrothermally constructed through R-phenyldicarboxyl (R = H, NO2 and COOH) intervention effect (ip = isophthalic anion, tp = terephthalic anion, 5-NO2-ip = 5-NO2-isophthalic anion, pm = pyromellitic anion). Structural analysis reveals that 3,4'-Hbpt adopts mu-N-py N-py coordination modes in two typical conformations in these target coordination compounds. In cooperation with the auxiliary ligands benzenedicarboxylate connectors, a variety of Ni(II) coordination networks such as 2-D layer with (4, 4) topology (2) I-D chain (3), honeycomb (4) and 2-D helical chains (5) have been assembled. Theoretical calculation based on density functional theory (DFT) for ligand (1) is also employed to explicate the stability of the different conformations. Moreover, thermal stability of these crystalline materials is explored by TG-DTG. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2011.01.038