5-(2-bromophenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 231972
• Molecular Formular: C8H6BrN3S
• Molecular Mass: 256.12234
• Monoisotopic Mass: 254.94658021
• SMILES: c1([nH]c(nn1)S)c1c(Br)cccc1
• Canonical SMILES: Brc1ccccc1c1nnc([nH]1)S
• InChI: InChI=1S/C8H6BrN3S/c9-6-4-2-1-3-5(6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
• InChIKey: SVLYSRWJOIGDAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-bromophenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2-bromophenyl)-4H-1,2,4-triazole-3-thiol
• Synonyms: 5-(2-Bromo-phenyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• CAS Number: 39751-84-3
• MDL Number: MFCD00617773
• PubChem SID: 164287882
• PubChem CID: 820004

CALCULATED PROPERTIES

• Acid pKa: 7.305538
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4587665
• LogD (pH = 7.4): 2.062839
• Log P: 2.4653041
• Molar Refractivity: 69.4365 cm^3
• Polarizability: 22.384771 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 2.4

Product Information

• Purity: 95%