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

• ChemBase编号: 230398
• 分子式: C18H18ClN3O2S
• 平均质量: 375.87242
• 单一同位素质量: 375.08082551
• SMILES: n1(c(nnc1COc1c(cc(cc1)Cl)C)S)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(nnc1S)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C18H18ClN3O2S/c1-3-23-15-7-5-14(6-8-15)22-17(20-21-18(22)25)11-24-16-9-4-13(19)10-12(16)2/h4-10H,3,11H2,1-2H3,(H,21,25)
• InChIKey: AOIPVFTVXPSFMG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03655053
• PubChem SID: 164286308
• PubChem CID: 2383097

理论计算性质

• Acid pKa: 7.4408903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7937813
• LogD (pH = 7.4): 3.5284913
• Log P: 3.7986
• 摩尔折射率: 113.1663 cm^3
• 极化性: 39.69158 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 5.176

产品相关信息

• 纯度: 95%