5-methyl-3-[4-(4H-1,2,4-triazol-4-ylmethyl)phenyl]-1,2,4-oxadiazole

• ChemBase编号: 548087
• 分子式: C12H11N5O
• 平均质量: 241.24864
• 单一同位素质量: 241.09636
• SMILES: n1c(noc1C)c1ccc(Cn2cnnc2)cc1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)Cn1cnnc1
• InChI: InChI=1S/C12H11N5O/c1-9-15-12(16-18-9)11-4-2-10(3-5-11)6-17-7-13-14-8-17/h2-5,7-8H,6H2,1H3
• InChIKey: SSNWDHWWHDURQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[4-(4H-1,2,4-triazol-4-ylmethyl)phenyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-methyl-3-[4-(1,2,4-triazol-4-ylmethyl)phenyl]-1,2,4-oxadiazole
• 别名: 5-methyl-3-[4-(4H-1,2,4-triazol-4-ylmethyl)phenyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.020818
• LogD (pH = 7.4): 1.0210711
• Log P: 1.0210743
• 摩尔折射率: 79.2062 cm^3
• 极化性: 24.776838 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 0.26
• LOG S: -2.49
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 3