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

• ChemBase ID: 278301
• Molecular Formular: C5H5F3N4O2S
• Molecular Mass: 242.1790096
• Monoisotopic Mass: 242.00853108
• SMILES: c1(n(c(nn1)SCC(=O)O)N)C(F)(F)F
• Canonical SMILES: OC(=O)CSc1nnc(n1N)C(F)(F)F
• InChI: InChI=1S/C5H5F3N4O2S/c6-5(7,8)3-10-11-4(12(3)9)15-1-2(13)14/h1,9H2,(H,13,14)
• InChIKey: AMHVQHFHYBKZKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05667140
• PubChem SID: 164334211
• PubChem CID: 7018554

CALCULATED PROPERTIES

• Acid pKa: 3.165629
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6551583
• LogD (pH = 7.4): -3.7896035
• Log P: -0.4327817
• Molar Refractivity: 49.0391 cm^3
• Polarizability: 16.47771 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.12

Product Information

• Purity: 95%