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

• ChemBase编号: 239661
• 分子式: C16H15N3OS
• 平均质量: 297.3748
• 单一同位素质量: 297.09358312
• SMILES: n1(c(nnc1COc1ccc(cc1)C)S)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)OCc1nnc(n1c1ccccc1)S
• InChI: InChI=1S/C16H15N3OS/c1-12-7-9-14(10-8-12)20-11-15-17-18-16(21)19(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,18,21)
• InChIKey: LNWUGGPDGVUHOY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01808681
• PubChem SID: 164295571
• PubChem CID: 769933

理论计算性质

• Acid pKa: 7.72645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.188291
• LogD (pH = 7.4): 3.0287297
• Log P: 3.1908
• 摩尔折射率: 97.1497 cm^3
• 极化性: 33.48549 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): 4.166

产品相关信息

• 纯度: 95%