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

• ChemBase编号: 239663
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: n1(c(nnc1COc1ccc(cc1)C)S)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(nnc1S)COc1ccc(cc1)C
• InChI: InChI=1S/C17H17N3O2S/c1-12-3-7-15(8-4-12)22-11-16-18-19-17(23)20(16)13-5-9-14(21-2)10-6-13/h3-10H,11H2,1-2H3,(H,19,23)
• InChIKey: QSUMVEFMJDKLOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-5-(4-methylphenoxymethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-(4-methoxyphenyl)-5-(4-methylphenoxymethyl)-1,2,4-triazole-3-thiol
• 别名: 4-(4-methoxyphenyl)-5-(4-methylphenoxymethyl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD01647436
• PubChem SID: 164295573
• PubChem CID: 769943

理论计算性质

• Acid pKa: 7.607859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9348097
• LogD (pH = 7.4): 2.7361708
• Log P: 2.9381
• 摩尔折射率: 103.6129 cm^3
• 极化性: 35.99001 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.144

产品相关信息

• 纯度: 95%