3-[3-amino-5-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 269147
• Molecular Formular: C9H7F3N4O
• Molecular Mass: 244.1732896
• Monoisotopic Mass: 244.05719552
• SMILES: [nH]1c(n[nH]c1=O)c1cc(C(F)(F)F)cc(c1)N
• Canonical SMILES: Nc1cc(cc(c1)C(F)(F)F)c1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C9H7F3N4O/c10-9(11,12)5-1-4(2-6(13)3-5)7-14-8(17)16-15-7/h1-3H,13H2,(H2,14,15,16,17)
• InChIKey: KHJLSDSIZMEPMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-amino-5-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[3-amino-5-(trifluoromethyl)phenyl]-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-[3-amino-5-(trifluoromethyl)phenyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

Database IDs

• MDL Number: MFCD13454423
• PubChem SID: 164325057
• PubChem CID: 50989661

CALCULATED PROPERTIES

• Acid pKa: 9.623293
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3427615
• LogD (pH = 7.4): 1.3408388
• Log P: 1.3432386
• Molar Refractivity: 54.5102 cm^3
• Polarizability: 18.874125 Å^3
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.822

Product Information

• Purity: 95%