2-({4-amino-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid

• ChemBase编号: 240566
• 分子式: C11H9F3N4O2S
• 平均质量: 318.2749696
• 单一同位素质量: 318.03983121
• SMILES: n1(c(nnc1SCC(=O)O)c1ccc(C(F)(F)F)cc1)N
• Canonical SMILES: OC(=O)CSc1nnc(n1N)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H9F3N4O2S/c12-11(13,14)7-3-1-6(2-4-7)9-16-17-10(18(9)15)21-5-8(19)20/h1-4H,5,15H2,(H,19,20)
• InChIKey: NVJORDDINBLNKO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD13465499
• PubChem SID: 164296476
• PubChem CID: 29070895

理论计算性质

• Acid pKa: 3.6024468
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5893126
• LogD (pH = 7.4): -2.034141
• Log P: 1.3104604
• 摩尔折射率: 84.6635 cm^3
• 极化性: 26.250275 Å^3
• 极化表面积: 94.03 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): 1.946

产品相关信息

• 纯度: 95%