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

• ChemBase编号: 170830
• 分子式: C4H7N3O
• 平均质量: 113.11788
• 单一同位素质量: 113.05891186
• SMILES: n1c(n(nc1)C)CO
• Canonical SMILES: Cn1ncnc1CO
• InChI: InChI=1S/C4H7N3O/c1-7-4(2-8)5-3-6-7/h3,8H,2H2,1H3
• InChIKey: QUAQZVSGXQVIEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-1,2,4-triazol-5-yl)methanol
• IUPAC传统名: (2-methyl-1,2,4-triazol-3-yl)methanol
• 别名: (1-Methyl-1H-1,2,4-triazol-5-yl)methanol; 2-Methyl-2H-1,2,4-triazol-3-ylmethanol; 1-Methyl-1H-1,2,4-triazole-5-methanol; 3-Hydroxymethyl-2-methyl-1,2,4-triazole; (1-methyl-1H-1,2,4-triazol-5-yl)methanol; (2-METHYL-2H-[1,2,4]TRIAZOL-3-YL)-METHANOL

登记号

• CAS号: 91616-36-3
• MDL号: MFCD06738804
• PubChem SID: 164226740
• PubChem CID: 11073377

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9796232
• LogD (pH = 7.4): -0.97959757
• Log P: -0.9795971
• 摩尔折射率: 40.2784 cm^3
• 极化性: 10.544896 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 13.820846

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: White Solid
• 疏水性(logP): -1.781

产品相关信息

• 纯度: 95%; 98%