4-amino-6-ethyl-1,2,4-triazine-3-thion-5-one | 22278-76-8

• 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: 4-amino-6-ethyl-1,2,4-triazine-3-thion-5-one
• 英文别名: 4-amino-6-ethyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
• CAS: 22278-76-8
• 化学式: C₅H₈N₄OS
• 分子量: 172.211
• InChiKey: CCCPKZJRHCUMGW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  103
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-amino-6-ethyl-1,2,4-triazine-3-thion-5-one 、 palladium dichloride 以 甲醇 、 乙腈 为溶剂， 以90%的产率得到PdCl2(4-amino-6-ethyl-1,2,4-triazine-3-thion-5-one-κ2N,S)
  参考文献：
  名称：

  Synthesis, characterization and crystal structures of palladium(II) complexes containing neutral, one and twofold deprotonated 1,2,4-triazine species

  摘要：

  The synthesis and characterization of three new palladium(II) complexes of 4-amino-6-ethyl-1,2,4-triazine-3-thion-5-one (AETTO, H-3 L), [PdCl2(H3L)]center dot H2O (1), [Pd2Cl2(H2L)(PPh3)(3)]NO3 center dot 2CH(3)CN (2) and [Pd(HL)(PPh3)(2)] (3), are reported. All the synthesized compounds are air-stable and were characterized by elemental analyses, IR, NMR spectroscopy and mass spectrometry. In addition, the molecular structures of the complexes have been determined by X-ray single crystal diffraction. On the basis of the crystallographic data, the neutral ligand in 1 and the deprotonated ligands in 2 and 3 act as bidentate NS donors. The singly deprotonated ligand in 2 acts as a bridging agent between two metal centers in the binuclear Pd-II-complex. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2011.03.048

文献信息

• Synthesis, characterization and crystal structures of palladium(II) complexes containing neutral, one and twofold deprotonated 1,2,4-triazine species
  作者：Mitra Ghassemzadeh、Samira Bahemmat、Masoumeh Tabatabaee、Salameh Nassiri、Bernhard Neumüller

  DOI：10.1016/j.poly.2011.03.048

  日期：2011.6

  The synthesis and characterization of three new palladium(II) complexes of 4-amino-6-ethyl-1,2,4-triazine-3-thion-5-one (AETTO, H-3 L), [PdCl2(H3L)]center dot H2O (1), [Pd2Cl2(H2L)(PPh3)(3)]NO3 center dot 2CH(3)CN (2) and [Pd(HL)(PPh3)(2)] (3), are reported. All the synthesized compounds are air-stable and were characterized by elemental analyses, IR, NMR spectroscopy and mass spectrometry. In addition, the molecular structures of the complexes have been determined by X-ray single crystal diffraction. On the basis of the crystallographic data, the neutral ligand in 1 and the deprotonated ligands in 2 and 3 act as bidentate NS donors. The singly deprotonated ligand in 2 acts as a bridging agent between two metal centers in the binuclear Pd-II-complex. (C) 2011 Elsevier Ltd. All rights reserved.