3-methyl-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one

• ChemBase ID: 116663
• Molecular Formular: C5H5N5O
• Molecular Mass: 151.1261
• Monoisotopic Mass: 151.04940981
• SMILES: c12c(nnn1C)c(=O)[nH]cn2
• Canonical SMILES: Cn1nnc2c1nc[nH]c2=O
• InChI: InChI=1S/C5H5N5O/c1-10-4-3(8-9-10)5(11)7-2-6-4/h2H,1H3,(H,6,7,11)
• InChIKey: BNVZNWHPIOKGRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
• IUPAC Traditional name: 3-methyl-6H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
• Synonyms: 3-Methyl-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one; 3-methyl-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one

Database IDs

• MDL Number: MFCD16653080
• PubChem SID: 162102431
• PubChem CID: 33678848

CALCULATED PROPERTIES

• Acid pKa: 8.566476
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7534627
• LogD (pH = 7.4): -0.77840596
• Log P: -0.75313264
• Molar Refractivity: 49.0411 cm^3
• Polarizability: 12.871314 Å^3
• Polar Surface Area: 72.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.97541
• Hydrophobicity(logP): -1.699

Product Information

• Purity: 95%; 95+%