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

• ChemBase ID: 275149
• Molecular Formular: C8H6BrN3
• Molecular Mass: 224.05734
• Monoisotopic Mass: 222.97450921
• SMILES: c1(nnc[nH]1)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)c1nnc[nH]1
• InChI: InChI=1S/C8H6BrN3/c9-7-3-1-2-6(4-7)8-10-5-11-12-8/h1-5H,(H,10,11,12)
• InChIKey: SSHMLGQRBZYTMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromophenyl)-4H-1,2,4-triazole
• IUPAC Traditional name: 3-(3-bromophenyl)-4H-1,2,4-triazole
• Synonyms: 3-(3-bromophenyl)-4H-1,2,4-triazole

Database IDs

• CAS Number: 342617-08-7
• MDL Number: MFCD18087726
• PubChem SID: 164331059
• PubChem CID: 12461546

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.6874177
• LogD (pH = 7.4): 1.6867063
• Log P: 1.687847
• Molar Refractivity: 61.9534 cm^3
• Polarizability: 19.313934 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.935831
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.079

Product Information

• Purity: 95%; 95+%