3-bromo-5-(4-chlorophenyl)-1H-1,2,4-triazole

• ChemBase ID: 120718
• Molecular Formular: C8H5BrClN3
• Molecular Mass: 258.5024
• Monoisotopic Mass: 256.93553686
• SMILES: n1c([nH]nc1Br)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1[nH]nc(n1)Br
• InChI: InChI=1S/C8H5BrClN3/c9-8-11-7(12-13-8)5-1-3-6(10)4-2-5/h1-4H,(H,11,12,13)
• InChIKey: QICIFKYDBUQLTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(4-chlorophenyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-bromo-5-(4-chlorophenyl)-1H-1,2,4-triazole
• Synonyms: 3-bromo-5-(4-chlorophenyl)-1H-1,2,4-triazole

Database IDs

• PubChem SID: 162215071
• PubChem CID: 56723882

CALCULATED PROPERTIES

• Acid pKa: 7.6292963
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2751932
• LogD (pH = 7.4): 3.0832038
• Log P: 3.2783282
• Molar Refractivity: 66.9234 cm^3
• Polarizability: 21.383509 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true