1H-1,2,4-triazol-5-ylmethanamine

• ChemBase编号: 254702
• 分子式: C3H6N4
• 平均质量: 98.10654
• 单一同位素质量: 98.05924621
• SMILES: n1c([nH]cn1)CN
• Canonical SMILES: NCc1nnc[nH]1
• InChI: InChI=1S/C3H6N4/c4-1-3-5-2-6-7-3/h2H,1,4H2,(H,5,6,7)
• InChIKey: LEPSDPCROOMBQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-1,2,4-triazol-5-ylmethanamine; 4H-1,2,4-triazol-3-ylmethanamine; (1H-1,2,4-triazol-3-yl)methanamine; (4H-1,2,4-triazol-3-yl)methanamine
• IUPAC传统名: 2H-1,2,4-triazol-3-ylmethanamine; 4H-1,2,4-triazol-3-ylmethanamine; 1H-1,2,4-triazol-3-ylmethanamine
• 别名: (1H-1,2,4-triazol-5-ylmethyl)amine; 1-(4H-1,2,4-triazol-3-yl)methanamine; 1H-1,2,4-TRIAZOLE-3-METHANAMINE

登记号

• CAS号: 58502-29-7
• MDL号: MFCD06410878
• PubChem SID: 164310612
• PubChem CID: 427860

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 8.807736
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.8740437
• LogD (pH = 7.4): -1.2277086
• Log P: -1.0044425
• 摩尔折射率: 26.9036 cm^3
• 极化性: 9.646827 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 1

分子性质

理化性质

• 熔点: 136 - 138°C
• 疏水性(logP): -2.094

产品相关信息

• 纯度: 95%; 98%