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

• ChemBase ID: 240566
• Molecular Formular: C11H9F3N4O2S
• Molecular Mass: 318.2749696
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-amino-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({4-amino-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}sulfanyl)acetic acid
• Synonyms: 2-({4-amino-5-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 3.6024468
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5893126
• LogD (pH = 7.4): -2.034141
• Log P: 1.3104604
• Molar Refractivity: 84.6635 cm^3
• Polarizability: 26.250275 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.946

Product Information

• Purity: 95%