4-{4-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}benzene-1,2-dicarbonitrile | 1413917-93-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-{4-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}benzene-1,2-dicarbonitrile
• CAS: 1413917-93-7
• 化学式: C₂₁H₁₉N₅O₃
• 分子量: 389.414
• InChiKey: CTTUWMDWMGAVQY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.35
• 重原子数：
  29.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  105.86
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  4-硝基邻苯二甲腈 、 4-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 120.0h， 以63.1%的产率得到4-{4-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}benzene-1,2-dicarbonitrile
  参考文献：
  名称：

  Synthesis, structural and spectroscopic characterization, and photophysical and photochemical properties of peripherally tetratriazole-subsituted highly soluble metallophthalocyanines

  摘要：

  The synthesis of novel zinc (II) (4), nickel (II) (5), cobalt (II) (6) and copper (II) (7) phthalocyanines substituted with four [1,2,4]triazole groups on peripheral positions are described for the first time in this study. All the new compounds are characterized by a combination of elemental analyses. IR, H-1 and C-13 NMR, mass and UV-Vis spectroscopy techniques. Aggregation behaviors of all these novel compounds were investigated and they showed monomeric behavior in DMSO between 2 x 10(-6) and 1.2 x 10(-5) M concentrations. The photophysical (fluorescence quantum yield and lifetime) and photochemical (singlet oxygen generation and photodegradation quantum yield) properties of the zinc phthalocyanine derivative (4) were studied in dimethylsulfoxide (DMSO). The fluorescence quenching behavior of the zinc phthalocyanine derivative (4) was also investigated. The fluorescence emission of this phthalocyanine derivative is effectively quenched by 1,4-benzoquinone in DMSO. The other synthesized phthalocyanine complexes (8, 9 and 10) were not appropriate for photophysical and photochemical studies due to the paramagnetic behavior of the central metals in the phthalocyanine cavity of these complexes. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.07.103