Zn(4-[[(1E)-(2-hydroxyphenyl)methylene]amino]-5-(2-thienylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one(1-))2 | 1151547-42-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: Zn(4-[[(1E)-(2-hydroxyphenyl)methylene]amino]-5-(2-thienylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one(1-))2
• CAS: 1151547-42-0
• 化学式: C₂₈H₂₂N₈O₄S₂Zn
• 分子量: 664.056
• InChiKey: NGRNLVSBOFVIGR-UHFFFAOYSA-L

物化性质

• 熔点：
  337 °C

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

• 作为产物：
  描述：

  4-[[(1E)-(2-hydroxyphenyl)methylene]amino]-5-(2-thienyl-methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one 、 zinc(II) acetate dihydrate 在 NaOH 作用下， 以 乙醇 、 水 为溶剂， 以61%的产率得到Zn(4-[[(1E)-(2-hydroxyphenyl)methylene]amino]-5-(2-thienylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one(1-))2
  参考文献：
  名称：

  Spectroscopic and theoretical study of 1,2,4-triazole-3-one based salicylaldimine complexes and evaluation of superoxide-scavenging properties

  摘要：

  Five mononuclear metal complexes of Fe(III), Co(II), Ni(II), Cu(II) and Zn(II) have been synthesized with a triazole-based Schiff base ligand, 4-{[(1E)-(2-hydroxyphenyl)methylene]amino}-5-(2-thienyl-methyl)2,4-dihydro-3H-1,2,4-triazol-3-one. The structure of the compounds have been proposed by elemental analyses, spectroscopic data i.e. IR, H-1 and C-13 NMR, UV-vis, electrospray ionisation mass spectra, molar conductivities and magnetic susceptibility measurements. The molecular structure and vibrational frequencies of the compounds in the ground state has been calculated by density functional using Becke's three-parameter hybrid method with the Lee, Yang and Parr correlation functional methods with the Standard B3LYP/6-31G*(d,p) basis set. The computational frequencies are in good agreement with the experimental results. The superoxide dismutase (SOD) mimetic activity of the complexes have been investigated by utilizing xanthine-xanthine oxidase assay. The results indicate that the Co(II) complex is the most potent SOD mimetic of all synthesized complexes. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2009.02.001