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

• ChemBase ID: 116638
• Molecular Formular: C12H11N5O
• Molecular Mass: 241.24864
• Monoisotopic Mass: 241.09636
• SMILES: c12n(nnc1c(=O)[nH]cn2)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1nnc2c1nc[nH]c2=O
• InChI: InChI=1S/C12H11N5O/c1-7-3-8(2)5-9(4-7)17-11-10(15-16-17)12(18)14-6-13-11/h3-6H,1-2H3,(H,13,14,18)
• InChIKey: CDNMAMWIACYRBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11588488
• PubChem SID: 162102341
• PubChem CID: 28288495

CALCULATED PROPERTIES

• Acid pKa: 8.540523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9313183
• LogD (pH = 7.4): 1.9048983
• Log P: 1.9316685
• Molar Refractivity: 68.5818 cm^3
• Polarizability: 24.7382 Å^3
• Polar Surface Area: 72.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.38559

Product Information

• Purity: 95+%