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

• ChemBase ID: 116599
• Molecular Formular: C12H11N5O
• Molecular Mass: 241.24864
• Monoisotopic Mass: 241.09636
• SMILES: c12c(nnn1Cc1ccc(cc1)C)c(=O)[nH]cn2
• Canonical SMILES: Cc1ccc(cc1)Cn1nnc2c1nc[nH]c2=O
• InChI: InChI=1S/C12H11N5O/c1-8-2-4-9(5-3-8)6-17-11-10(15-16-17)12(18)14-7-13-11/h2-5,7H,6H2,1H3,(H,13,14,18)
• InChIKey: YMNABSZIXFJSPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09758030
• PubChem SID: 162101722
• PubChem CID: 15881592

CALCULATED PROPERTIES

• Acid pKa: 8.563239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4844294
• LogD (pH = 7.4): 1.4593064
• Log P: 1.4847618
• Molar Refractivity: 78.6949 cm^3
• Polarizability: 24.083916 Å^3
• Polar Surface Area: 72.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.11059

Product Information

• Purity: 95+%