4-(3-chloro-4-methylphenyl)-5-(4-methoxyphenoxymethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 233408
• 分子式: C17H16ClN3O2S
• 平均质量: 361.84584
• 单一同位素质量: 361.06517545
• SMILES: n1(c(nnc1COc1ccc(cc1)OC)S)c1cc(c(cc1)C)Cl
• Canonical SMILES: COc1ccc(cc1)OCc1nnc(n1c1ccc(c(c1)Cl)C)S
• InChI: InChI=1S/C17H16ClN3O2S/c1-11-3-4-12(9-15(11)18)21-16(19-20-17(21)24)10-23-14-7-5-13(22-2)6-8-14/h3-9H,10H2,1-2H3,(H,20,24)
• InChIKey: VHNJUIGWOXEGMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-4-methylphenyl)-5-(4-methoxyphenoxymethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-(3-chloro-4-methylphenyl)-5-(4-methoxyphenoxymethyl)-1,2,4-triazole-3-thiol
• 别名: 4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD03960512
• PubChem SID: 164289318
• PubChem CID: 2374145

理论计算性质

• Acid pKa: 7.3024297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4494903
• LogD (pH = 7.4): 3.118552
• Log P: 3.4561
• 摩尔折射率: 108.4177 cm^3
• 极化性: 37.859165 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): 4.621

产品相关信息

• 纯度: 95%