7-methyl-2-(trifluoromethyl)-3H,5H-[1,2,4]triazolo[1,5-a]pyridin-5-one

• ChemBase ID: 252706
• Molecular Formular: C8H6F3N3O
• Molecular Mass: 217.1479496
• Monoisotopic Mass: 217.04629649
• SMILES: n12c(nc([nH]1)C(F)(F)F)cc(cc2=O)C
• Canonical SMILES: FC(c1nc2n([nH]1)c(=O)cc(c2)C)(F)F
• InChI: InChI=1S/C8H6F3N3O/c1-4-2-5-12-7(8(9,10)11)13-14(5)6(15)3-4/h2-3H,1H3,(H,12,13)
• InChIKey: DSCVNBORKMEUBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-(trifluoromethyl)-3H,5H-[1,2,4]triazolo[1,5-a]pyridin-5-one
• IUPAC Traditional name: 7-methyl-2-(trifluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one
• Synonyms: 7-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyridin-5(3H)-one

Database IDs

• MDL Number: MFCD08444500
• PubChem SID: 164308616
• PubChem CID: 16227391

CALCULATED PROPERTIES

• Acid pKa: 6.7439523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2637424
• LogD (pH = 7.4): 0.68604136
• Log P: 1.2856995
• Molar Refractivity: 66.7893 cm^3
• Polarizability: 16.205215 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.89

Product Information

• Purity: 95%