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

• ChemBase编号: 14257
• 分子式: C12H13N3O2S
• 平均质量: 263.31552
• 单一同位素质量: 263.07284767
• SMILES: c1(c2c(cccc2)C)n(c(nn1)SCC(=O)O)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C)c1ccccc1C
• InChI: InChI=1S/C12H13N3O2S/c1-8-5-3-4-6-9(8)11-13-14-12(15(11)2)18-7-10(16)17/h3-6H,7H2,1-2H3,(H,16,17)
• InChIKey: VAMMJMVRJGHXLQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02089390
• PubChem SID: 160977564
• PubChem CID: 866142

理论计算性质

• Acid pKa: 3.9986978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62236905
• LogD (pH = 7.4): -1.0257831
• Log P: 2.1353085
• 摩尔折射率: 82.7329 cm^3
• 极化性: 27.332674 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

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false