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

• ChemBase ID: 116641
• Molecular Formular: C11H8ClN5O
• Molecular Mass: 261.66712
• Monoisotopic Mass: 261.04173758
• SMILES: c12n(nnc1c(=O)[nH]cn2)c1cc(c(cc1)C)Cl
• Canonical SMILES: Cc1ccc(cc1Cl)n1nnc2c1nc[nH]c2=O
• InChI: InChI=1S/C11H8ClN5O/c1-6-2-3-7(4-8(6)12)17-10-9(15-16-17)11(18)14-5-13-10/h2-5H,1H3,(H,13,14,18)
• InChIKey: GNQHZODGPMAPGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11588503
• PubChem SID: 162101027
• PubChem CID: 28288523

CALCULATED PROPERTIES

• Acid pKa: 8.540514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0219414
• LogD (pH = 7.4): 1.9955211
• Log P: 2.022292
• Molar Refractivity: 68.3454 cm^3
• Polarizability: 24.894693 Å^3
• Polar Surface Area: 72.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.60359

Product Information

• Purity: 95+%