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

• ChemBase ID: 232314
• Molecular Formular: C8H6BrN3S
• Molecular Mass: 256.12234
• Monoisotopic Mass: 254.94658021
• SMILES: [nH]1c(nnc1S)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1nnc([nH]1)S
• InChI: InChI=1S/C8H6BrN3S/c9-6-3-1-5(2-4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
• InChIKey: XWHAVZKPVJXNCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 39631-33-9
• MDL Number: MFCD00708370
• PubChem SID: 164288224
• PubChem CID: 853332

CALCULATED PROPERTIES

• Acid pKa: 7.2996902
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4586458
• LogD (pH = 7.4): 2.081302
• Log P: 2.4653041
• Molar Refractivity: 69.4365 cm^3
• Polarizability: 22.379305 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 2.992

Product Information

• Purity: 95%