4-amino-1-(2-oxo-2-phenylethyl)-4H-1,2,4-triazol-1-ium bromide

• ChemBase ID: 81912
• Molecular Formular: C10H11BrN4O
• Molecular Mass: 283.12454
• Monoisotopic Mass: 282.01162299
• SMILES: [n+]1(cn(N)cn1)CC(=O)c1ccccc1.[Br-]
• Canonical SMILES: Nn1cn[n+](c1)CC(=O)c1ccccc1.[Br-]
• InChI: InChI=1S/C10H11N4O.BrH/c11-13-7-12-14(8-13)6-10(15)9-4-2-1-3-5-9;/h1-5,7-8H,6,11H2;1H/q+1;/p-1
• InChIKey: RUHLNWCFQCZHJV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(2-oxo-2-phenylethyl)-4H-1,2,4-triazol-1-ium bromide
• IUPAC Traditional name: 4-amino-1-(2-oxo-2-phenylethyl)-1,2,4-triazol-1-ium bromide
• Synonyms: 2-(4-amino-4H-1,2,4-triazol-1-ium-1-yl)-1-phenylethan-1-one bromide

Database IDs

• MDL Number: MFCD00219524
• PubChem SID: 162069031
• PubChem CID: 2777919

CALCULATED PROPERTIES

• Acid pKa: 13.816856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.801593
• LogD (pH = 7.4): -2.8015714
• Log P: -2.801571
• Molar Refractivity: 69.3533 cm^3
• Polarizability: 20.988789 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true