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

• ChemBase ID: 116614
• Molecular Formular: C12H11N5O2
• Molecular Mass: 257.24804
• Monoisotopic Mass: 257.09127462
• SMILES: c12c(nnn1c1ccc(cc1)OCC)c(=O)[nH]cn2
• Canonical SMILES: CCOc1ccc(cc1)n1nnc2c1nc[nH]c2=O
• InChI: InChI=1S/C12H11N5O2/c1-2-19-9-5-3-8(4-6-9)17-11-10(15-16-17)12(18)14-7-13-11/h3-7H,2H2,1H3,(H,13,14,18)
• InChIKey: WHEILEVVBPWXPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11588512
• PubChem SID: 162101637
• PubChem CID: 28288538

CALCULATED PROPERTIES

• Acid pKa: 8.540526
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1036122
• LogD (pH = 7.4): 1.0771924
• Log P: 1.1039625
• Molar Refractivity: 69.7112 cm^3
• Polarizability: 25.591246 Å^3
• Polar Surface Area: 81.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.97559

Product Information

• Purity: 95+%