5-(4-methoxyphenoxymethyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 231068
• 分子式: C17H14F3N3O2S
• 平均质量: 381.3721696
• 单一同位素质量: 381.07588236
• SMILES: n1(c(nnc1COc1ccc(cc1)OC)S)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1ccc(cc1)OCc1nnc(n1c1cccc(c1)C(F)(F)F)S
• InChI: InChI=1S/C17H14F3N3O2S/c1-24-13-5-7-14(8-6-13)25-10-15-21-22-16(26)23(15)12-4-2-3-11(9-12)17(18,19)20/h2-9H,10H2,1H3,(H,22,26)
• InChIKey: CIHHURIJRRFAPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxyphenoxymethyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(4-methoxyphenoxymethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-thiol
• 别名: 5-(4-Methoxy-phenoxymethyl)-4-(3-trifluoromethyl-phenyl)-4H-[1,2,4]triazole-3-thiol

登记号

• MDL号: MFCD03956540
• PubChem SID: 164286978
• PubChem CID: 2389261

理论计算性质

• 摩尔折射率: 104.5454 cm^3
• 极化性: 35.289177 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
• Acid pKa: 7.0511556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.341993
• LogD (pH = 7.4): 2.8705282
• Log P: 3.3537

分子性质

理化性质

• 疏水性(logP): 4.298

产品相关信息

• 纯度: 95%