5-(2,5-dimethylphenoxymethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 232607
• 分子式: C11H13N3OS
• 平均质量: 235.30542
• 单一同位素质量: 235.07793305
• SMILES: [nH]1c(nnc1COc1c(ccc(c1)C)C)S
• Canonical SMILES: Cc1ccc(c(c1)OCc1nnc([nH]1)S)C
• InChI: InChI=1S/C11H13N3OS/c1-7-3-4-8(2)9(5-7)15-6-10-12-11(16)14-13-10/h3-5H,6H2,1-2H3,(H2,12,13,14,16)
• InChIKey: DILNEKSYUKIWGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylphenoxymethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(2,5-dimethylphenoxymethyl)-4H-1,2,4-triazole-3-thiol
• 别名: 5-[(2,5-dimethylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD04618141
• PubChem SID: 164288517
• PubChem CID: 3854887

理论计算性质

• Acid pKa: 7.5770483
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3351562
• LogD (pH = 7.4): 2.0639677
• Log P: 2.3385923
• 摩尔折射率: 67.1973 cm^3
• 极化性: 24.972849 Å^3
• 极化表面积: 50.8 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

• 疏水性(logP): 2.42

产品相关信息

• 纯度: 95%