3-ethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine-7-thiol

• ChemBase ID: 116775
• Molecular Formular: C6H7N5S
• Molecular Mass: 181.21828
• Monoisotopic Mass: 181.04221625
• SMILES: c12nnn(c1ncnc2S)CC
• Canonical SMILES: CCn1nnc2c1ncnc2S
• InChI: InChI=1S/C6H7N5S/c1-2-11-5-4(9-10-11)6(12)8-3-7-5/h3H,2H2,1H3,(H,7,8,12)
• InChIKey: CYGRXZYWTPYCEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine-7-thiol
• IUPAC Traditional name: 3-ethyl-[1,2,3]triazolo[4,5-d]pyrimidine-7-thiol
• Synonyms: 3-ethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine-7-thiol

Database IDs

• MDL Number: MFCD11986859
• PubChem SID: 162102003
• PubChem CID: 33679148

CALCULATED PROPERTIES

• Acid pKa: 7.3941164
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9080806
• LogD (pH = 7.4): 0.62559295
• Log P: 0.9133826
• Molar Refractivity: 58.9629 cm^3
• Polarizability: 18.02348 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.52859

Product Information

• Purity: 95+%