1-{8-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}-2,2,2-trifluoroethan-1-one

• ChemBase ID: 276849
• Molecular Formular: C7H2ClF3N4O
• Molecular Mass: 250.5651896
• Monoisotopic Mass: 249.98692304
• SMILES: c1(n2c(nn1)c(ncc2)Cl)C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1nnc2n1ccnc2Cl
• InChI: InChI=1S/C7H2ClF3N4O/c8-4-6-14-13-5(3(16)7(9,10)11)15(6)2-1-12-4/h1-2H
• InChIKey: KPQJAQSHRQUJFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-{8-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}-2,2,2-trifluoroethanone
• Synonyms: 1-{8-chloro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl}-2,2,2-trifluoroethan-1-one

Database IDs

• MDL Number: MFCD19382306
• PubChem SID: 164332759
• PubChem CID: 54594377

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4731681
• LogD (pH = 7.4): 0.47316822
• Log P: 0.47316822
• Molar Refractivity: 50.752 cm^3
• Polarizability: 17.143578 Å^3
• Polar Surface Area: 60.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.535

Product Information

• Purity: 95%