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

• ChemBase ID: 116628
• Molecular Formular: C10H8F3N5O2
• Molecular Mass: 287.1980296
• Monoisotopic Mass: 287.06300918
• SMILES: c1(n(nnc1C(=O)N)c1ccc(OC(F)(F)F)cc1)N
• Canonical SMILES: NC(=O)c1nnn(c1N)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C10H8F3N5O2/c11-10(12,13)20-6-3-1-5(2-4-6)18-8(14)7(9(15)19)16-17-18/h1-4H,14H2,(H2,15,19)
• InChIKey: OFPWCSLDNDYYIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653070
• PubChem SID: 162101626
• PubChem CID: 33678796

CALCULATED PROPERTIES

• Acid pKa: 13.046324
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2561545
• LogD (pH = 7.4): 2.2561567
• Log P: 2.2561557
• Molar Refractivity: 58.5071 cm^3
• Polarizability: 22.62041 Å^3
• Polar Surface Area: 109.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.91476

Product Information

• Purity: 95+%