1-[(4-hydrazinylphenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 170039
• 分子式: C9H11N5
• 平均质量: 189.21714
• 单一同位素质量: 189.10144538
• SMILES: c1(ccc(cc1)NN)Cn1cncn1
• Canonical SMILES: NNc1ccc(cc1)Cn1ncnc1
• InChI: InChI=1S/C9H11N5/c10-13-9-3-1-8(2-4-9)5-14-7-11-6-12-14/h1-4,6-7,13H,5,10H2
• InChIKey: FUJKUTJPEGEMHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-hydrazinylphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(4-hydrazinylphenyl)methyl]-1,2,4-triazole
• 别名: 4-(1H,1,2,4-Triazol-1-ylmethyl)phenylhydrazine; 1-[(4-Hydrazinylphenyl)methyl]-1H-1,2,4-triazole

登记号

• CAS号: 144035-22-3
• PubChem SID: 164225949
• PubChem CID: 7472049

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.60297865
• LogD (pH = 7.4): 0.82694924
• Log P: 0.83070195
• 摩尔折射率: 68.4548 cm^3
• 极化性: 20.170105 Å^3
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Soft-Brown Solid