N³-[(E)-1H-pyrrol-2-ylmethylidene]-1H-1,2,4-triazole-3,5-diamine | 1407517-21-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: N³-[(E)-1H-pyrrol-2-ylmethylidene]-1H-1,2,4-triazole-3,5-diamine
• 英文别名: 5-[(E)-1H-pyrrol-2-ylmethyleneamino]-4H-1,2,4-triazol-3-amine；3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1H-1,2,4-triazol-5-amine
• CAS: 1407517-21-8
• 化学式: C₇H₈N₆
• 分子量: 176.181
• InChiKey: SPKWHOGPMNPHFX-ONNFQVAWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  95.7
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  硫酸氧钒水合物 、 N³-[(E)-1H-pyrrol-2-ylmethylidene]-1H-1,2,4-triazole-3,5-diamine 以 1,4-二氧六环 、 甲醇 为溶剂， 反应 3.0h， 以74%的产率得到
  参考文献：
  名称：

  Metal based new triazoles: Their synthesis, characterization and antibacterial/antifungal activities

  摘要：

  A series of new triazoles and their oxovanadium(IV) complexes have been synthesized, characterized and evaluated for antibacterial/antifungal properties. The new Schiff bases ligands (L-1)-(L-5) were prepared by the condensation reaction of 3,5-diamino-1,2,4-triazole with 2-hydroxy-1 -naphthaldehyde, pyrrole-2-carboxaldehyde, pyridine-2-carboxaldehyde, 2-acetyl pyridine and 2-methoxy benzaldehyde. The structures of the ligands have been established on the basis of their physical, spectral (IR, H-1 and C-13 NMR and mass spectrometry) and elemental analytical data. The prepared ligands were used to synthesize their oxovanadium(IV) complexes (1)-(5) which were also characterized by their physical, spectral and analytical data and proposed to have a square pyramidal geometry. The ligands and their complexes were screened for in vitro antibacterial activity against six bacterial species such as, Escherichia coli, Shigella flexneri, Pseudomonas aeruginosa, Salmonella typhi, Staphylococcus aureus, and Bacillus subtilis and for in vitro antifungal activity against six fungal strains, Trichophyton longifusus, Candida albicans, Aspergillus flavus, Microsporum canis, Fusarium solani, and Candida glabrata. Cytotoxic nature of the compounds was also reported using brine shrimp bioassay method against Artemia salina. Crown Copyright (C) 2012 Published by Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2012.08.026
• 作为产物：
  描述：

  2-吡咯甲醛 、 3,5-二氨基-1,2,4-三氮唑 以 甲醇 为溶剂， 反应 3.0h， 以78%的产率得到N³-[(E)-1H-pyrrol-2-ylmethylidene]-1H-1,2,4-triazole-3,5-diamine
  参考文献：
  名称：

  Metal based new triazoles: Their synthesis, characterization and antibacterial/antifungal activities

  摘要：

  A series of new triazoles and their oxovanadium(IV) complexes have been synthesized, characterized and evaluated for antibacterial/antifungal properties. The new Schiff bases ligands (L-1)-(L-5) were prepared by the condensation reaction of 3,5-diamino-1,2,4-triazole with 2-hydroxy-1 -naphthaldehyde, pyrrole-2-carboxaldehyde, pyridine-2-carboxaldehyde, 2-acetyl pyridine and 2-methoxy benzaldehyde. The structures of the ligands have been established on the basis of their physical, spectral (IR, H-1 and C-13 NMR and mass spectrometry) and elemental analytical data. The prepared ligands were used to synthesize their oxovanadium(IV) complexes (1)-(5) which were also characterized by their physical, spectral and analytical data and proposed to have a square pyramidal geometry. The ligands and their complexes were screened for in vitro antibacterial activity against six bacterial species such as, Escherichia coli, Shigella flexneri, Pseudomonas aeruginosa, Salmonella typhi, Staphylococcus aureus, and Bacillus subtilis and for in vitro antifungal activity against six fungal strains, Trichophyton longifusus, Candida albicans, Aspergillus flavus, Microsporum canis, Fusarium solani, and Candida glabrata. Cytotoxic nature of the compounds was also reported using brine shrimp bioassay method against Artemia salina. Crown Copyright (C) 2012 Published by Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2012.08.026