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

• ChemBase ID: 116636
• Molecular Formular: C11H9N5S
• Molecular Mass: 243.28766
• Monoisotopic Mass: 243.05786631
• SMILES: n1(nnc2c1ncnc2S)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1nnc2c1ncnc2S
• InChI: InChI=1S/C11H9N5S/c1-7-3-2-4-8(5-7)16-10-9(14-15-16)11(17)13-6-12-10/h2-6H,1H3,(H,12,13,17)
• InChIKey: IHBWERAHBMRGRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylphenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine-7-thiol
• IUPAC Traditional name: 3-(3-methylphenyl)-[1,2,3]triazolo[4,5-d]pyrimidine-7-thiol
• Synonyms: 3-(3-Methylphenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl hydrosulfide

Database IDs

• MDL Number: MFCD16653074
• PubChem SID: 162101592
• PubChem CID: 28288695

CALCULATED PROPERTIES

• Acid pKa: 7.6467147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7249813
• LogD (pH = 7.4): 2.5421185
• Log P: 2.7279544
• Molar Refractivity: 68.7138 cm^3
• Polarizability: 26.427488 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.17659

Product Information

• Purity: 95+%