3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol

• ChemBase ID: 44091
• Molecular Formular: C11H9N5O
• Molecular Mass: 227.22206
• Monoisotopic Mass: 227.08070993
• SMILES: n1(nnc2c1ncnc2O)Cc1ccccc1
• Canonical SMILES: Oc1ncnc2c1nnn2Cc1ccccc1
• InChI: InChI=1S/C11H9N5O/c17-11-9-10(12-7-13-11)16(15-14-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13,17)
• InChIKey: GKILZMOZUNSGBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
• IUPAC Traditional name: 3-benzyl-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
• Synonyms: 3-Benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol

Database IDs

• CAS Number: 21324-31-2
• MDL Number: MFCD02942199
• PubChem SID: 162048854
• PubChem CID: 598521

CALCULATED PROPERTIES

• Acid pKa: 10.963824
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8842721
• LogD (pH = 7.4): 1.8841586
• Log P: 1.8842753
• Molar Refractivity: 72.798 cm^3
• Polarizability: 23.306614 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 250 °C; >250°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%