3-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine

• ChemBase ID: 238388
• Molecular Formular: C6H8F2N4
• Molecular Mass: 174.1513264
• Monoisotopic Mass: 174.07170272
• SMILES: c1(n2c(nn1)CNCC2)C(F)F
• Canonical SMILES: FC(c1nnc2n1CCNC2)F
• InChI: InChI=1S/C6H8F2N4/c7-5(8)6-11-10-4-3-9-1-2-12(4)6/h5,9H,1-3H2
• InChIKey: OPBRLKOINULLLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• IUPAC Traditional name: 3-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• Synonyms: 3-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine

Database IDs

• MDL Number: MFCD11856673
• PubChem SID: 164294298
• PubChem CID: 62587166

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0635154
• LogD (pH = 7.4): -0.9558049
• Log P: -0.8842708
• Molar Refractivity: 39.3112 cm^3
• Polarizability: 14.023634 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.653

Product Information

• Purity: 95%