5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 230213
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: n1(c(nnc1S)c1ccc(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1)c1nnc(n1CC1CCCO1)S
• InChI: InChI=1S/C14H17N3O2S/c1-18-11-6-4-10(5-7-11)13-15-16-14(20)17(13)9-12-3-2-8-19-12/h4-7,12H,2-3,8-9H2,1H3,(H,16,20)
• InChIKey: HIUUMQJLYGAOJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thiol
• 别名: 5-(4-Methoxy-phenyl)-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazole-3-thiol

登记号

• MDL号: MFCD03478237
• PubChem SID: 164286123
• PubChem CID: 3867240

理论计算性质

• Acid pKa: 7.8800077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1793346
• LogD (pH = 7.4): 2.062282
• Log P: 2.1811454
• 摩尔折射率: 91.4283 cm^3
• 极化性: 31.20566 Å^3
• 极化表面积: 49.17 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

• 熔点: 107 - 108°C
• 疏水性(logP): 2.146

产品相关信息

• 纯度: 95%