3-ethyl-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one

• ChemBase ID: 116676
• Molecular Formular: C6H7N5O
• Molecular Mass: 165.15268
• Monoisotopic Mass: 165.06505987
• SMILES: c12c(nnn1CC)c(=O)[nH]cn2
• Canonical SMILES: CCn1nnc2c1nc[nH]c2=O
• InChI: InChI=1S/C6H7N5O/c1-2-11-5-4(9-10-11)6(12)8-3-7-5/h3H,2H2,1H3,(H,7,8,12)
• InChIKey: OHWJGXULWGTVTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
• IUPAC Traditional name: 3-ethyl-6H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
• Synonyms: 3-Ethyl-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one

Database IDs

• MDL Number: MFCD16653085
• PubChem SID: 162101797
• PubChem CID: 33678882

CALCULATED PROPERTIES

• Acid pKa: 8.565151
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3966557
• LogD (pH = 7.4): -0.42167243
• Log P: -0.3963247
• Molar Refractivity: 53.7897 cm^3
• Polarizability: 14.678208 Å^3
• Polar Surface Area: 72.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.63441

Product Information

• Purity: 95+%