1-(dibromo-1H-1,2,4-triazol-1-yl)propan-2-one

• ChemBase ID: 124390
• Molecular Formular: C5H5Br2N3O
• Molecular Mass: 282.9207
• Monoisotopic Mass: 280.8799358
• SMILES: n1c(n(nc1Br)CC(=O)C)Br
• Canonical SMILES: CC(=O)Cn1nc(nc1Br)Br
• InChI: InChI=1S/C5H5Br2N3O/c1-3(11)2-10-5(7)8-4(6)9-10/h2H2,1H3
• InChIKey: JRQHRVJRJUEORA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dibromo-1H-1,2,4-triazol-1-yl)propan-2-one
• IUPAC Traditional name: 1-(dibromo-1,2,4-triazol-1-yl)propan-2-one
• Synonyms: 1-(3,5-dibromo-1H-1,2,4-triazol-1-yl)propan-2-one

Database IDs

• PubChem SID: 162218743
• PubChem CID: 17186055

CALCULATED PROPERTIES

• Acid pKa: 18.055758
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6448653
• LogD (pH = 7.4): 1.6448653
• Log P: 1.6448653
• Molar Refractivity: 59.4935 cm^3
• Polarizability: 18.338116 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true