(5-methyl-1H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 238784
• 分子式: C4H7N3O
• 平均质量: 113.11788
• 单一同位素质量: 113.05891186
• SMILES: n1c(n[nH]c1C)CO
• Canonical SMILES: OCc1n[nH]c(n1)C
• InChI: InChI=1S/C4H7N3O/c1-3-5-4(2-8)7-6-3/h8H,2H2,1H3,(H,5,6,7)
• InChIKey: BMTFHVKZYIOHBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-methyl-1H-1,2,4-triazol-3-yl)methanol; (3-methyl-1H-1,2,4-triazol-5-yl)methanol
• IUPAC传统名: (5-methyl-1H-1,2,4-triazol-3-yl)methanol; (5-methyl-2H-1,2,4-triazol-3-yl)methanol
• 别名: (5-methyl-1H-1,2,4-triazol-3-yl)methanol; (3-methyl-1H-1,2,4-triazol-5-yl)methanol

登记号

• CAS号: 1183178-48-4
• MDL号: MFCD12766835
• PubChem SID: 164294694
• PubChem CID: 22099238

理论计算性质

• Acid pKa: 8.975653
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.44658035
• LogD (pH = 7.4): -0.5600122
• Log P: -0.4448765
• 摩尔折射率: 29.6868 cm^3
• 极化性: 10.545925 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.05

产品相关信息

• 纯度: 95%