bis(4-amino-κN-3-thioxo-κS-6-methyl-2,3,4,5-tetrahydro-1,2,3-triazin-5-one)copper(I) chloride | 124261-81-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪类
• 英文名称: bis(4-amino-κN-3-thioxo-κS-6-methyl-2,3,4,5-tetrahydro-1,2,3-triazin-5-one)copper(I) chloride
• 英文别名: (4-amino-6-methyl-1,2,4-triazine-3-thione-5-one)2CuCl
• CAS: 124261-81-0
• 化学式: C₈H₁₂CuN₈O₂S₂*Cl
• 分子量: 415.367
• InChiKey: RWNOSWXGWYPMTP-UHFFFAOYSA-M

计算性质

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

反应信息

• 作为反应物：
  描述：

  bis(4-amino-κN-3-thioxo-κS-6-methyl-2,3,4,5-tetrahydro-1,2,3-triazin-5-one)copper(I) chloride 、 三苯基膦 以 氯仿 、 乙腈 为溶剂， 生成 (4-amino-6-methyl-1,2,4-triazine-3-thione-5-one)(PPh3)2CuCl
  参考文献：
  名称：

  摘要：

  The complexes [Cu(AMTTO)Cl-2] (2), [Cu(AMTTO)(2)]Cl (3), and [Cu(AMTTO)(PPh3)(2)Cl] (4) have been prepared and characterized by IR spectroscopy and elemental analyses. Also single-crystal X-ray diffraction studies on compound 2, 3 and 4 revealed that AMTTO acts in 2 as a bidentate ligand via nitrogen and sulfur atoms, in 3 and 4 as a monodentate via sulfur atoms. Complex 3 was already mentioned in literature, but the structure was not described in detail. The molecules in 2 form infinite chains through additional weak Cu-S interactions along [010] indicating the Jahn-Teller distortion of the d(9) ion Cu2+. The infinite chains are connected by hydrogen bonding along [100]. Crystal data for 2 at -80degreesC: monoclinic, space group P2(1)/m, a = 666.7(1), b = 609.4(1), c = 1132.6(2) pm, b = 95.46(2)degrees, Z = 2, R-1 = 0.0365; for 3 at -80degreesC: orthorhombic, space group Pbcn, a = 1291.2(2), b = 1146.5(1), c = 1000.5(1) pm, Z = 4, R-1 = 0.0315; for 4 at -80degreesC: monoclinic, space group, P2(1)/n, a = 879.4(1), b = 1849.3(2), c = 2293.8(3) pm, beta = 92.38(1)degrees, Z = 4, R, = 0.0688.

  DOI：

  10.1002/1521-3749(200213)628:13<2887::aid-zaac2887>3.0.co;2-b
• 作为产物：
  描述：

  copper(l) chloride 、 4-氨基-3-疏基-6-甲基-4H-[1,2,4]噻嗪-5-酮 以 盐酸 、 甲醇 为溶剂， 以92%的产率得到bis(4-amino-κN-3-thioxo-κS-6-methyl-2,3,4,5-tetrahydro-1,2,3-triazin-5-one)copper(I) chloride
  参考文献：
  名称：

  摘要：

  The complexes [Cu(AMTTO)Cl-2] (2), [Cu(AMTTO)(2)]Cl (3), and [Cu(AMTTO)(PPh3)(2)Cl] (4) have been prepared and characterized by IR spectroscopy and elemental analyses. Also single-crystal X-ray diffraction studies on compound 2, 3 and 4 revealed that AMTTO acts in 2 as a bidentate ligand via nitrogen and sulfur atoms, in 3 and 4 as a monodentate via sulfur atoms. Complex 3 was already mentioned in literature, but the structure was not described in detail. The molecules in 2 form infinite chains through additional weak Cu-S interactions along [010] indicating the Jahn-Teller distortion of the d(9) ion Cu2+. The infinite chains are connected by hydrogen bonding along [100]. Crystal data for 2 at -80degreesC: monoclinic, space group P2(1)/m, a = 666.7(1), b = 609.4(1), c = 1132.6(2) pm, b = 95.46(2)degrees, Z = 2, R-1 = 0.0365; for 3 at -80degreesC: orthorhombic, space group Pbcn, a = 1291.2(2), b = 1146.5(1), c = 1000.5(1) pm, Z = 4, R-1 = 0.0315; for 4 at -80degreesC: monoclinic, space group, P2(1)/n, a = 879.4(1), b = 1849.3(2), c = 2293.8(3) pm, beta = 92.38(1)degrees, Z = 4, R, = 0.0688.

  DOI：

  10.1002/1521-3749(200213)628:13<2887::aid-zaac2887>3.0.co;2-b