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

• ChemBase ID: 124910
• Molecular Formular: C8H5BrClN3
• Molecular Mass: 258.5024
• Monoisotopic Mass: 256.93553686
• SMILES: n1c([nH]nc1Br)c1c(Cl)cccc1
• Canonical SMILES: Brc1n[nH]c(n1)c1ccccc1Cl
• InChI: InChI=1S/C8H5BrClN3/c9-8-11-7(12-13-8)5-3-1-2-4-6(5)10/h1-4H,(H,11,12,13)
• InChIKey: QRCWQKLIWMURPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219263
• PubChem CID: 52897349

CALCULATED PROPERTIES

• Acid pKa: 7.4701295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.273814
• LogD (pH = 7.4): 3.0198908
• Log P: 3.2783282
• Molar Refractivity: 66.9234 cm^3
• Polarizability: 21.397978 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true