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

• ChemBase ID: 116644
• Molecular Formular: C12H11N5O3
• Molecular Mass: 273.24744
• Monoisotopic Mass: 273.08618924
• SMILES: c12n(nnc1c(=O)[nH]cn2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)n1nnc2c1nc[nH]c2=O
• InChI: InChI=1S/C12H11N5O3/c1-19-8-4-3-7(5-9(8)20-2)17-11-10(15-16-17)12(18)14-6-13-11/h3-6H,1-2H3,(H,13,14,18)
• InChIKey: HLAURCNHDCTYFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11588517
• PubChem SID: 162101796
• PubChem CID: 28288547

CALCULATED PROPERTIES

• Acid pKa: 8.540503
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5891329
• LogD (pH = 7.4): 0.5627118
• Log P: 0.58948326
• Molar Refractivity: 71.4258 cm^3
• Polarizability: 26.311571 Å^3
• Polar Surface Area: 90.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.37733

Product Information

• Purity: 95+%