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

• ChemBase ID: 116618
• Molecular Formular: C10H6FN5S
• Molecular Mass: 247.2515432
• Monoisotopic Mass: 247.03279444
• SMILES: n1(nnc2c1ncnc2S)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1nnc2c1ncnc2S
• InChI: InChI=1S/C10H6FN5S/c11-6-2-1-3-7(4-6)16-9-8(14-15-16)10(17)13-5-12-9/h1-5H,(H,12,13,17)
• InChIKey: GNYCUKVDQKPILP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653065
• PubChem SID: 162101938
• PubChem CID: 28288762

CALCULATED PROPERTIES

• Acid pKa: 7.110924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3471215
• LogD (pH = 7.4): 1.9186128
• Log P: 2.357235
• Molar Refractivity: 63.889 cm^3
• Polarizability: 24.341963 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.03159

Product Information

• Purity: 95+%