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

• ChemBase ID: 114899
• Molecular Formular: C4H3N5O
• Molecular Mass: 137.09952
• Monoisotopic Mass: 137.03375974
• SMILES: n1nc2c([nH]1)ncnc2O
• Canonical SMILES: Oc1ncnc2c1nn[nH]2
• InChI: InChI=1S/C4H3N5O/c10-4-2-3(5-1-6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10)
• InChIKey: OEEYCNOOAHGFHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 53472-18-7
• MDL Number: MFCD08692088
• PubChem SID: 162099834
• PubChem CID: 75895

CALCULATED PROPERTIES

• Acid pKa: 6.0770955
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.06312643
• LogD (pH = 7.4): -1.1267961
• Log P: 0.036126077
• Molar Refractivity: 32.9694 cm^3
• Polarizability: 12.049911 Å^3
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.00959

Product Information

• Purity: 95+%