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

• ChemBase编号: 234050
• 分子式: C16H15N3OS
• 平均质量: 297.3748
• 单一同位素质量: 297.09358312
• SMILES: n1(c(nnc1COc1c(C)cccc1)S)c1ccccc1
• Canonical SMILES: Cc1ccccc1OCc1nnc(n1c1ccccc1)S
• InChI: InChI=1S/C16H15N3OS/c1-12-7-5-6-10-14(12)20-11-15-17-18-16(21)19(15)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,18,21)
• InChIKey: SQFPWKNPZIGKGW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00299245
• PubChem SID: 164289960
• PubChem CID: 726013

理论计算性质

• Acid pKa: 7.8495274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1889062
• LogD (pH = 7.4): 3.0631058
• Log P: 3.1908
• 摩尔折射率: 97.1497 cm^3
• 极化性: 33.487022 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.816

产品相关信息

• 纯度: 95%