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

• ChemBase ID: 116592
• Molecular Formular: C10H7N5S
• Molecular Mass: 229.26108
• Monoisotopic Mass: 229.04221625
• SMILES: n1(nnc2c1ncnc2S)c1ccccc1
• Canonical SMILES: Sc1ncnc2c1nnn2c1ccccc1
• InChI: InChI=1S/C10H7N5S/c16-10-8-9(11-6-12-10)15(14-13-8)7-4-2-1-3-5-7/h1-6H,(H,11,12,16)
• InChIKey: KRFNVVUNRUOGKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653055
• PubChem SID: 162101021
• PubChem CID: 24274732

CALCULATED PROPERTIES

• Acid pKa: 7.5597825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2109046
• LogD (pH = 7.4): 1.9972093
• Log P: 2.214533
• Molar Refractivity: 63.6726 cm^3
• Polarizability: 24.662708 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.84159

Product Information

• Purity: 95+%