diaquabis(4,5-dihydro-1,2,4-triazolo[1,5-a]pyrimidin-5-one-N(3))bis(thiocyanato-N)nickel(II) | 292826-42-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并三嗪类
• 英文名称: diaquabis(4,5-dihydro-1,2,4-triazolo[1,5-a]pyrimidin-5-one-N(3))bis(thiocyanato-N)nickel(II)
• CAS: 292826-42-7
• 化学式: C₁₂H₁₂N₁₀NiO₄S₂
• 分子量: 483.114
• InChiKey: SCIZOXQXOAATDJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.5
• 重原子数：
  29
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  188
• 氢给体数：
  4
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  4,5-dihydro-5-oxo-[1,2,4]triazolo[1,5-a]pyrimidine 、 nickel(II) nitrate hexahydrate 、 potassium thioacyanate 以 水 、 乙腈 为溶剂， 生成 diaquabis(4,5-dihydro-1,2,4-triazolo[1,5-a]pyrimidin-5-one-N(3))bis(thiocyanato-N)nickel(II)
  参考文献：
  名称：

  Diaquabis(4,5-dihydro-1,2,4-triazolo[1,5-a]pyrimidin-5-one-N³)bis(thiocyanato-N)nickel(II)

  摘要：

  The title compound, [Ni(NCS)(2)(C5H4N4O)(2)(H2O)(2)], crystallizes in the triclinic space group P (1) over bar. The molecular unit contains two neutral molecules of 4,5-dihydro-1,2,4-triazolo[1,5-a]pyrimidin-5-one (5HtpO) coordinated through the N atom in position 3, two thiocyanate ligands coordinated through their N atoms and two water molecules completing an octahedral environment around the Ni-II ion, which lies on a centre of inversion. The structure is stabilized by hydrogen bonding. Distances in the coordination sphere are Ni- N3(5HtpO) 2.132 (2), Ni-O(water) 2.085 (2) and Ni- N(thiocyanato) 2.040 (2) Angstrom.

  DOI：

  10.1107/s0108270100007198