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

• ChemBase ID: 44071
• Molecular Formular: C12H11N5O
• Molecular Mass: 241.24864
• Monoisotopic Mass: 241.09636
• SMILES: n1(nnc2c1ncnc2O)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Cn1nnc2c1ncnc2O
• 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-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
• IUPAC Traditional name: 3-[(4-methylphenyl)methyl]-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
• Synonyms: 3-(4-methylbenzyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol; 3-(4-Methylbenzyl)-3H-[1,2,3]triazolo-[4,5-d]pyrimidin-7-ol

Database IDs

• CAS Number: 258356-16-0
• MDL Number: MFCD09909882
• PubChem SID: 162048834
• PubChem CID: 15881592

CALCULATED PROPERTIES

• Acid pKa: 10.963824
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3976934
• LogD (pH = 7.4): 2.39758
• Log P: 2.3976967
• Molar Refractivity: 77.8392 cm^3
• Polarizability: 25.067677 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 °C; 203°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%