3-(3-methoxyphenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine-7-thiol

• ChemBase ID: 116624
• Molecular Formular: C11H9N5OS
• Molecular Mass: 259.28706
• Monoisotopic Mass: 259.05278093
• SMILES: n1(nnc2c1ncnc2S)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1nnc2c1ncnc2S
• InChI: InChI=1S/C11H9N5OS/c1-17-8-4-2-3-7(5-8)16-10-9(14-15-16)11(18)13-6-12-10/h2-6H,1H3,(H,12,13,18)
• InChIKey: OZHOQVOHDRAENL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653068
• PubChem SID: 162101025
• PubChem CID: 28288741

CALCULATED PROPERTIES

• Acid pKa: 7.442507
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0521157
• LogD (pH = 7.4): 1.7910786
• Log P: 2.0568619
• Molar Refractivity: 70.1358 cm^3
• Polarizability: 27.183012 Å^3
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.83459

Product Information

• Purity: 95+%