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

• ChemBase ID: 116623
• Molecular Formular: C11H9N5O2
• Molecular Mass: 243.22146
• Monoisotopic Mass: 243.07562455
• SMILES: c12n(nnc1c(=O)[nH]cn2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1nnc2c1nc[nH]c2=O
• InChI: InChI=1S/C11H9N5O2/c1-18-8-4-2-3-7(5-8)16-10-9(14-15-16)11(17)13-6-12-10/h2-6H,1H3,(H,12,13,17)
• InChIKey: VJBGYCLCVSVKLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11588510
• PubChem SID: 162101625
• PubChem CID: 28288535

CALCULATED PROPERTIES

• Acid pKa: 8.540503
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7468042
• LogD (pH = 7.4): 0.72038305
• Log P: 0.74715453
• Molar Refractivity: 64.9626 cm^3
• Polarizability: 23.763992 Å^3
• Polar Surface Area: 81.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.67159

Product Information

• Purity: 95+%