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

• ChemBase编号: 234133
• 分子式: C12H13N3O3S
• 平均质量: 279.31492
• 单一同位素质量: 279.06776229
• SMILES: n1(c(nnc1C)SCC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(C)nnc1SCC(=O)O
• InChI: InChI=1S/C12H13N3O3S/c1-8-13-14-12(19-7-11(16)17)15(8)9-3-5-10(18-2)6-4-9/h3-6H,7H2,1-2H3,(H,16,17)
• InChIKey: WJPWRRYJONISQJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD05263774
• PubChem SID: 164290043
• PubChem CID: 3749230

理论计算性质

• Acid pKa: 3.554181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2211676
• LogD (pH = 7.4): -2.712805
• Log P: 0.5672972
• 摩尔折射率: 83.5909 cm^3
• 极化性: 28.111671 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.941

产品相关信息

• 纯度: 95%