5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 101966
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: n1(c(nnc1S)c1ccc(C(C)(C)C)cc1)Cc1occc1
• Canonical SMILES: Sc1nnc(n1Cc1ccco1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C17H19N3OS/c1-17(2,3)13-8-6-12(7-9-13)15-18-19-16(22)20(15)11-14-5-4-10-21-14/h4-10H,11H2,1-3H3,(H,19,22)
• InChIKey: XOPAJNHNHTXVRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazole-3-thiol
• 别名: 5-[4-(tert-butyl)phenyl]-4-(2-furylmethyl)-4H-1,2,4-triazole-3-thiol; 5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

登记号

• CAS号: 261946-00-3
• MDL号: MFCD00177382
• PubChem SID: 162089202
• PubChem CID: 717131

理论计算性质

• Acid pKa: 7.861053
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2481236
• LogD (pH = 7.4): 4.126585
• Log P: 4.250004
• 摩尔折射率: 102.3798 cm^3
• 极化性: 35.107227 Å^3
• 极化表面积: 43.85 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): 4.612

产品相关信息

• 纯度: 95%; 97%