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

• ChemBase ID: 116633
• Molecular Formular: C10H6BrN5S
• Molecular Mass: 308.15714
• Monoisotopic Mass: 306.95272822
• SMILES: n1(nnc2c1ncnc2S)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)n1nnc2c1ncnc2S
• InChI: InChI=1S/C10H6BrN5S/c11-6-1-3-7(4-2-6)16-9-8(14-15-16)10(17)13-5-12-9/h1-5H,(H,12,13,17)
• InChIKey: PTEYCNDMJPWPJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653072
• PubChem SID: 162101723
• PubChem CID: 28288738

CALCULATED PROPERTIES

• Acid pKa: 7.07895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.97241
• LogD (pH = 7.4): 2.5255313
• Log P: 2.9832857
• Molar Refractivity: 71.2954 cm^3
• Polarizability: 27.441559 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.63959

Product Information

• Purity: 95+%