5-(chloromethyl)-2-(trifluoromethyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 231880
• Molecular Formular: C7H4ClF3N4O
• Molecular Mass: 252.5810696
• Monoisotopic Mass: 252.00257311
• SMILES: n12c(nc(n1)C(F)(F)F)[nH]c(cc2=O)CCl
• Canonical SMILES: ClCc1cc(=O)n2c([nH]1)nc(n2)C(F)(F)F
• InChI: InChI=1S/C7H4ClF3N4O/c8-2-3-1-4(16)15-6(12-3)13-5(14-15)7(9,10)11/h1H,2H2,(H,12,13,14)
• InChIKey: UVIJXEWJIYFVBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164287790
• PubChem CID: 2453618

CALCULATED PROPERTIES

• Acid pKa: 10.326127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5334737
• LogD (pH = 7.4): 2.5329833
• Log P: 2.53348
• Molar Refractivity: 52.2694 cm^3
• Polarizability: 17.41346 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.618

Product Information

• Purity: 95%