2-{[5-(2,3-dimethylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 466732
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: n1(c(nnc1SCC(=O)O)c1c(c(ccc1)C)C)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C)c1cccc(c1C)C
• InChI: InChI=1S/C13H15N3O2S/c1-8-5-4-6-10(9(8)2)12-14-15-13(16(12)3)19-7-11(17)18/h4-6H,7H2,1-3H3,(H,17,18)
• InChIKey: FFNYXMLYKRWVCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(2,3-dimethylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[5-(2,3-dimethylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: {[5-(2,3-dimethylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetic acid

理论计算性质

Provided by Chembridge

• LOG S: -2.13
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.53

JChem

• 摩尔折射率: 87.7741 cm^3
• 极化性: 29.093918 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.9153392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0551952
• LogD (pH = 7.4): -0.55826
• Log P: 2.6487298