4-(3-fluorophenyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-4H-1,2,4-triazole

• ChemBase编号: 782509
• 分子式: C13H11FN4S
• 平均质量: 274.3166432
• 单一同位素质量: 274.06884559
• SMILES: n1(c(nnc1)Cc1nc(cs1)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1cnnc1Cc1scc(n1)C
• InChI: InChI=1S/C13H11FN4S/c1-9-7-19-13(16-9)6-12-17-15-8-18(12)11-4-2-3-10(14)5-11/h2-5,7-8H,6H2,1H3
• InChIKey: UROAGLTVSOYNEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-4H-1,2,4-triazole
• IUPAC传统名: 4-(3-fluorophenyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazole
• 别名: 4-(3-fluorophenyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0429692
• LogD (pH = 7.4): 2.043763
• Log P: 2.043773
• 摩尔折射率: 82.8787 cm^3
• 极化性: 27.11211 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.87
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3