[Fe(NCS)2(5,7-diethyl-[1,2,4]triazolo[1,5-a]pyrimidine)3(H2O)] | 1137569-24-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡唑并三嗪类
• 英文名称: [Fe(NCS)2(5,7-diethyl-[1,2,4]triazolo[1,5-a]pyrimidine)3(H2O)]
• CAS: 1137569-24-4
• 化学式: C₂₉H₃₈FeN₁₄OS₂
• 分子量: 718.693
• InChiKey: HEWVOBUWHGWTAE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  硫氰酸铵 、 5,7-diethyl-1,2,4-triazolo[1,5-a]pyrimidine 、 iron(II) nitrate 以 水 为溶剂， 以30%的产率得到[Fe(NCS)2(5,7-diethyl-[1,2,4]triazolo[1,5-a]pyrimidine)3(H2O)]
  参考文献：
  名称：

  Coordination chemistry of substituted [1,2,4]triazolo[1,5-a]pyrimidines with first-row transition-metal ions: Synthesis, spectroscopy and single-crystal structure analysis

  摘要：

  A number of new coordination compounds with transition-metal salts and triazole-based heterocyclic ligands is described. The ligands used are disubstituted [1,2,4] triazolo[1,5-a] pyrimidines, with as substituents: ethyl, methyl and phenyl, and in addition a 2-methylthio-dimethyl ligand was used (sdmtp). To determine the structures of the coordination compounds in a number of cases 3D crystal structure determinations have been carried out, i.e. for [Fe(NCS)(2)(detp)(3)(H2O)], [Co(NCS)(2)(sdmtp)(2)(H2O)], [ZnBr2(fmtp)(2)], [Ni(NCS)(2)(detp)(3)(CH3OH)] and [Fe(NCS)(2)(fmtp)(2)(H2O)(2)](fmtp). The latter compound is quite unusual as it contains an uncoordinated fmtp ligand in the crystal lattice with special packing features. The ligands and the coordination compounds have been further characterized by NMR, IR and LF spectra, as well as by C, H, N element analyses. The coordination around the metal varies from 4 (Zn), via 5 (Co) to 6 (for Ni and Fe). (C) 2008 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2008.02.020