1-((benzotriazol-1-yl)methyl)-1-H-1,2,4-triazole | 124337-40-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并三唑类
• 英文名称: 1-((benzotriazol-1-yl)methyl)-1-H-1,2,4-triazole
• 英文别名: 1-((benzothiazol-1-yl)methyl)-1H-1,2,4-triazole；1-(Benzotriazol-1-ylmethyl)-1,2,4-triazole；bmt；1-(1H-1,2,4-Triazol-1-ylmethyl)-1H-1,2,3-benzotriazole；1-(1,2,4-triazol-1-ylmethyl)benzotriazole
• CAS: 124337-40-2
• 化学式: C₉H₈N₆
• 分子量: 200.203
• InChiKey: JXLABWFCRZXHDW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  61.4
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  copper(II) choride dihydrate 、 1-((benzotriazol-1-yl)methyl)-1-H-1,2,4-triazole 以 甲醇 为溶剂， 以47%的产率得到[Cu(1-((benzotriazol-1-yl)methyl)-1H-1,2,4-triazole)4]Cl2*4H2O
  参考文献：
  名称：

  Self-assembly of four supramolecular architectures: From 0-D to 2-D frameworks based on an unsymmetrical N-heterocyclic ligand

  摘要：

  The computed results of the free bmt ligand reveal that the Mulliken charges of N18 and N23 are -0.391 and -0.275, respectively, and both of them have higher distributions in the highest occupied molecular orbital (HOMO) of the free ligand bmt. Based on the above results, four new complexes, [Cu(bmt)(4)] center dot (Cl)(2) center dot 4H(2)O (1), [Cu(bmt)(2)(NCS)(2)] (2), [Cu(bmt)Cl](n) (3), and [Ag(bmt)(NO3)](n) (4) [bmt = 1-((benzotriazol-1-yl)methyl)-1-H-1,2,4-triazole], have been synthesized and characterized by single-crystal X-ray diffraction. Complex 1 reveals a 0-D structure and further forms a 1-D supramolecular structure by intermolecular pi-pi interactions. Complex 2 also displays a 0-D structure, but it extends to 2-D supramolecular networks through weak Cu center dot center dot center dot S interactions. However, complex 3 features a 1-D wavy chain structure bearing weak Cu center dot center dot center dot Cl interactions to form 2-D networks. Complex 4 exhibits a 2-D netlike structure. The experimental results display that the coordination modes of the ligand bmt are corresponded with the computed results. Furthermore, the. fluorescence emissions of complexes 3 and 4 in a solid state at room temperature may be assigned to ligand-to-metal charge-transfer (LMCT). (C) 2008 Published by Elsevier B. V.

  DOI：

  10.1016/j.ica.2008.07.027
• 作为产物：
  描述：

  1H-1,2,4-三唑 、 1-(氯甲基)-1H-苯并三唑 在 乙醇 、 sodium 作用下， 反应 0.5h， 以82%的产率得到1-((benzotriazol-1-yl)methyl)-1-H-1,2,4-triazole
  参考文献：
  名称：

  Katritzky, Alan R.; Drewniak-Deyrup, Malgorzata; Lan, Xiangfu, Journal of Heterocyclic Chemistry, 1989, vol. 26, p. 829 - 836

  摘要：

  DOI：

文献信息

• Katritzky, Alan R.; Drewniak-Deyrup, Malgorzata; Lan, Xiangfu, Journal of Heterocyclic Chemistry, 1989, vol. 26, p. 829 - 836
  作者：Katritzky, Alan R.、Drewniak-Deyrup, Malgorzata、Lan, Xiangfu、Brunner, Frederic

  DOI：——

  日期：——
• Self-assembly of four supramolecular architectures: From 0-D to 2-D frameworks based on an unsymmetrical N-heterocyclic ligand
  作者：Xiangru Meng、Sizeng Jin、Hongwei Hou、Chenxia Du、Seik Weng Ng

  DOI：10.1016/j.ica.2008.07.027

  日期：2009.4

  The computed results of the free bmt ligand reveal that the Mulliken charges of N18 and N23 are -0.391 and -0.275, respectively, and both of them have higher distributions in the highest occupied molecular orbital (HOMO) of the free ligand bmt. Based on the above results, four new complexes, [Cu(bmt)(4)] center dot (Cl)(2) center dot 4H(2)O (1), [Cu(bmt)(2)(NCS)(2)] (2), [Cu(bmt)Cl](n) (3), and [Ag(bmt)(NO3)](n) (4) [bmt = 1-((benzotriazol-1-yl)methyl)-1-H-1,2,4-triazole], have been synthesized and characterized by single-crystal X-ray diffraction. Complex 1 reveals a 0-D structure and further forms a 1-D supramolecular structure by intermolecular pi-pi interactions. Complex 2 also displays a 0-D structure, but it extends to 2-D supramolecular networks through weak Cu center dot center dot center dot S interactions. However, complex 3 features a 1-D wavy chain structure bearing weak Cu center dot center dot center dot Cl interactions to form 2-D networks. Complex 4 exhibits a 2-D netlike structure. The experimental results display that the coordination modes of the ligand bmt are corresponded with the computed results. Furthermore, the. fluorescence emissions of complexes 3 and 4 in a solid state at room temperature may be assigned to ligand-to-metal charge-transfer (LMCT). (C) 2008 Published by Elsevier B. V.