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

• ChemBase ID: 309466
• Molecular Formular: C6H5BrN4O
• Molecular Mass: 229.0341
• Monoisotopic Mass: 227.9646728
• SMILES: n12c(c(c(n1)C)Br)cn[nH]c2=O
• Canonical SMILES: Cc1nn2c(c1Br)cn[nH]c2=O
• InChI: InChI=1S/C6H5BrN4O/c1-3-5(7)4-2-8-9-6(12)11(4)10-3/h2H,1H3,(H,9,12)
• InChIKey: YDNQZZLDNBBBDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-methyl-6H,7H-pyrazolo[1,5-d][1,2,4]triazin-7-one
• IUPAC Traditional name: 3-bromo-2-methyl-6H-pyrazolo[1,5-d][1,2,4]triazin-7-one
• Synonyms: 3-bromo-2-methylpyrazolo[1,5-d][1,2,4]triazin-7(6H)-one

Database IDs

• CAS Number: 1215295-89-8
• MDL Number: MFCD14702925

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.61168545
• LogD (pH = 7.4): 0.611582
• Log P: 0.61168677
• Molar Refractivity: 46.8253 cm^3
• Polarizability: 16.908812 Å^3
• Polar Surface Area: 59.28 Å^2