1-(3,5-dimethylphenyl)-1H-tetrazole-5-thiol

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-(3,5-dimethylphenyl)-1H-tetrazole-5-thiol
• 英文别名: 1-(3,5-dimethylphenyl)-2H-tetrazole-5-thione
• 化学式: C₉H₁₀N₄S
• mdl: MFCD06382857
• 分子量: 206.271
• InChiKey: VRIHMSSVQBZMAW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  72.1
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-(3,5-dimethylphenyl)-1H-tetrazole-5-thiol 、 3-溴丙烯 在 potassium hydroxide 作用下， 以 乙醇 为溶剂， 生成 5-(allylthio)-1-(3,5-dimethylphenyl)-1H-tetrazole
  参考文献：
  名称：

  A novel copper(I) sulfamate π-complex based on the 5-(allylthio)-1-(3,5-dimethylphenyl)-1H-tetrazole ligand: Alternating-current electrochemical crystallization, DFT calculations, structural and NLO properties studies

  摘要：

  Using the alternating-current electrochemical technique, the novel pi-complex [Cu-1(m-dmphast)NH2 SO3](1), based on the 5-(allylthio)-1-(3,5-dimethylphenyl)-1H-tetrazole (m-dmphast) ligand, was obtained and it was studied by single crystal X-ray diffraction as well as IR and UV-Vis spectroscopy. The structure 1 should be considered as the first known example of a metal sulfamate coordination compound with a tetrazole ligand. The copper(I) ion in 1 possesses a trigonal pyramidal environment, arranged from the N4 atom of the tetrazole core, the C=C bond from the S-allyl group of the same m-dmphast ligand and O and N atoms of the NH2SO3- anions. The sulfamate anion is coordinated to the two neighboring Cu(I) ions in a bridged mode, occupying a basal plane (through the N atom) and an apical (through an O atom) position of the two neighboring metal trigonal pyramids. The bicolor coherent photoinduced treatment by a nanosecond Nd:YAG laser at a wavelength of 1064 nm caused the occurrence of charge density acentricity, which in turn favours an occurrence of second harmonic generation described by third rank polar tensors, that are usually forbidden for centrosymmerical crystals. (C) 2018 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2018.03.015
• 作为产物：
  描述：

  3,5-二甲基苯基异硫氰酸酯 在 sodium azide 作用下， 以 水 为溶剂， 生成 1-(3,5-dimethylphenyl)-1H-tetrazole-5-thiol
  参考文献：
  名称：

  A novel copper(I) sulfamate π-complex based on the 5-(allylthio)-1-(3,5-dimethylphenyl)-1H-tetrazole ligand: Alternating-current electrochemical crystallization, DFT calculations, structural and NLO properties studies

  摘要：

  Using the alternating-current electrochemical technique, the novel pi-complex [Cu-1(m-dmphast)NH2 SO3](1), based on the 5-(allylthio)-1-(3,5-dimethylphenyl)-1H-tetrazole (m-dmphast) ligand, was obtained and it was studied by single crystal X-ray diffraction as well as IR and UV-Vis spectroscopy. The structure 1 should be considered as the first known example of a metal sulfamate coordination compound with a tetrazole ligand. The copper(I) ion in 1 possesses a trigonal pyramidal environment, arranged from the N4 atom of the tetrazole core, the C=C bond from the S-allyl group of the same m-dmphast ligand and O and N atoms of the NH2SO3- anions. The sulfamate anion is coordinated to the two neighboring Cu(I) ions in a bridged mode, occupying a basal plane (through the N atom) and an apical (through an O atom) position of the two neighboring metal trigonal pyramids. The bicolor coherent photoinduced treatment by a nanosecond Nd:YAG laser at a wavelength of 1064 nm caused the occurrence of charge density acentricity, which in turn favours an occurrence of second harmonic generation described by third rank polar tensors, that are usually forbidden for centrosymmerical crystals. (C) 2018 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2018.03.015