2-methyl-6H,7H-pyrazolo[1,5-d][1,2,4]triazin-7-one

• ChemBase ID: 309371
• Molecular Formular: C6H6N4O
• Molecular Mass: 150.13804
• Monoisotopic Mass: 150.05416083
• SMILES: n12c(cc(n2)C)cn[nH]c1=O
• Canonical SMILES: Cc1nn2c(c1)cn[nH]c2=O
• InChI: InChI=1S/C6H6N4O/c1-4-2-5-3-7-8-6(11)10(5)9-4/h2-3H,1H3,(H,8,11)
• InChIKey: VKMRAAUOBWABLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6H,7H-pyrazolo[1,5-d][1,2,4]triazin-7-one
• IUPAC Traditional name: 2-methyl-6H-pyrazolo[1,5-d][1,2,4]triazin-7-one
• Synonyms: 2-methylpyrazolo[1,5-d][1,2,4]triazin-7(6H)-one

Database IDs

• CAS Number: 1215295-97-8
• MDL Number: MFCD14702905

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15706666
• LogD (pH = 7.4): -0.15713118
• Log P: -0.15706584
• Molar Refractivity: 39.2025 cm^3
• Polarizability: 13.847907 Å^3
• Polar Surface Area: 59.28 Å^2