CuCl(2-amino-5-ethyl-1,3,4-thiadiazole)4Cl | 374558-08-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: CuCl(2-amino-5-ethyl-1,3,4-thiadiazole)4Cl
• 英文别名: CuCl(AET)4Cl；copper;5-ethyl-1,3,4-thiadiazol-2-amine;dichloride
• CAS: 374558-08-4
• 化学式: C₁₆H₂₈ClCuN₁₂S₄*Cl
• 分子量: 651.195
• InChiKey: UMMCTZXEMAFAJO-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -3.26
• 重原子数：
  35
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  320
• 氢给体数：
  4
• 氢受体数：
  18

反应信息

• 作为产物：
  描述：

  2-氨基-5-乙基-1,3,4-噻二唑 、 copper dichloride 以 乙醇 、 水 为溶剂， 生成 CuCl(2-amino-5-ethyl-1,3,4-thiadiazole)4Cl
  参考文献：
  名称：

  Tetrakis(2-amino-5-methyl-1,3,4-thiadiazole-N³)chlorocopper(II) chloride monohydrate and tetrakis(2-amino-5-ethyl-1,3,4-thiadiazole-N³)chlorocopper(II) chloride

  摘要：

  The structures of the title compounds, [CuCl(C3H5N3S)(4)]Cl radical anion H2O, (I), and [CuCl(C4H7N3S)(4)]Cl, (II), comprise square-pyramidal Cu centres with four N-bound organic ligands filling the base positions, a Cl atom in the apical position and a Cl- as a free counter-ion. The cation and free chloride ion in (II) have fourfold crystallographic symmetry. Hydrogen-bonding associations from the 2-amino H atoms dominate both structures, with the principal acceptors being the chlorides, although in (I), the N4 atoms are also involved. Furthermore, (I) is a hydrate, with the water molecule participating in the hydrogen-bonding network.

  DOI：

  10.1107/s0108270101009489

文献信息

• A five-coordinate complex of copper chloride with 2-amino-5-ethyl-1,3,4-thiadiazole
  作者：Sh. A. Kadirova、M. M. Ishankhodzhaeva、N. A. Parpiev、Z. Karimov、A. Tozhiboev、B. Tashkhodzhaev

  DOI：10.1134/s1070363207100210

  日期：2007.10

  A complex of Cu(II) chloride with 2-amino-5-ethyl-1,3,4-thiadiazole (AET) was prepared, and its structure was studied by IR spectroscopy and single crystal X-ray diffraction. The complex has the composition CuCl2(AET)(4). The coordination sphere of the copper atom includes four molecules of the heterocyclic ligand coordinated via N atoms of thiadiazole rings and one of Cl- anions; the second Cl- anion is in the outer sphere.