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

• ChemBase ID: 116597
• Molecular Formular: C11H8FN5S
• Molecular Mass: 261.2781232
• Monoisotopic Mass: 261.0484445
• SMILES: n1(nnc2c1ncnc2S)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc2c1ncnc2S
• InChI: InChI=1S/C11H8FN5S/c12-8-3-1-7(2-4-8)5-17-10-9(15-16-17)11(18)14-6-13-10/h1-4,6H,5H2,(H,13,14,18)
• InChIKey: NDADQSDSRNAVON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07774508
• PubChem SID: 162102233
• PubChem CID: 6409927

CALCULATED PROPERTIES

• Acid pKa: 7.1194196
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4138293
• LogD (pH = 7.4): 1.9901482
• Log P: 2.4237497
• Molar Refractivity: 79.0433 cm^3
• Polarizability: 25.445257 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.12859

Product Information

• Purity: 95+%