5-amino-2-[4-(trifluoromethoxy)phenyl]-2H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 100293
• Molecular Formular: C10H8F3N5O2
• Molecular Mass: 287.1980296
• Monoisotopic Mass: 287.06300918
• SMILES: n1(c2ccc(cc2)OC(F)(F)F)nc(C(=O)N)c(n1)N
• Canonical SMILES: NC(=O)c1nn(nc1N)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C10H8F3N5O2/c11-10(12,13)20-6-3-1-5(2-4-6)18-16-7(9(15)19)8(14)17-18/h1-4H,(H2,14,17)(H2,15,19)
• InChIKey: CBFRBYOEMFXFEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-[4-(trifluoromethoxy)phenyl]-2H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 5-amino-2-[4-(trifluoromethoxy)phenyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 5-Amino-2-[4-(trifluoromethoxy)phenyl]-2H-1,2,3-triazole-4-carboxamide

Database IDs

• MDL Number: MFCD02752903
• PubChem SID: 162086537
• PubChem CID: 625505

CALCULATED PROPERTIES

• Acid pKa: 10.507506
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5010953
• LogD (pH = 7.4): 2.5007856
• Log P: 2.5011
• Molar Refractivity: 70.4582 cm^3
• Polarizability: 22.605461 Å^3
• Polar Surface Area: 109.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant