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

• ChemBase ID: 116674
• Molecular Formular: C4H3N5O
• Molecular Mass: 137.09952
• Monoisotopic Mass: 137.03375974
• SMILES: c12c(nc[nH]c2=O)[nH]nn1
• Canonical SMILES: O=c1[nH]cnc2c1nn[nH]2
• InChI: InChI=1S/C4H3N5O/c10-4-2-3(5-1-6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10)
• InChIKey: OEEYCNOOAHGFHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00056936
• PubChem SID: 162101034
• PubChem CID: 75895

CALCULATED PROPERTIES

• Acid pKa: 6.6547804
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9054325
• LogD (pH = 7.4): -1.643621
• Log P: -0.8768087
• Molar Refractivity: 33.8251 cm^3
• Polarizability: 11.144096 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.35641

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds