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

• ChemBase编号: 244119
• 分子式: C14H13N3OS
• 平均质量: 271.33752
• 单一同位素质量: 271.07793305
• SMILES: n1(c(nnc1S)c1c(C)cccc1)Cc1occc1
• Canonical SMILES: Sc1nnc(n1Cc1ccco1)c1ccccc1C
• InChI: InChI=1S/C14H13N3OS/c1-10-5-2-3-7-12(10)13-15-16-14(19)17(13)9-11-6-4-8-18-11/h2-8H,9H2,1H3,(H,16,19)
• InChIKey: DAKNLYLTGOGIAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-2-ylmethyl)-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazole-3-thiol
• 别名: 4-(2-furylmethyl)-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD06380331
• PubChem SID: 164300029
• PubChem CID: 2466764

理论计算性质

• Acid pKa: 7.7236586
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2158175
• LogD (pH = 7.4): 3.0573466
• Log P: 3.2183688
• 摩尔折射率: 88.7551 cm^3
• 极化性: 29.581242 Å^3
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.985

产品相关信息

• 纯度: 95%