3-bromo-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 309417
• Molecular Formular: C3H4BrN3O
• Molecular Mass: 177.98736
• Monoisotopic Mass: 176.95377376
• SMILES: [nH]1c(=O)n(nc1Br)C
• Canonical SMILES: Cn1nc([nH]c1=O)Br
• InChI: InChI=1S/C3H4BrN3O/c1-7-3(8)5-2(4)6-7/h1H3,(H,5,6,8)
• InChIKey: JCBRCNSCPVADSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-bromo-2-methyl-4H-1,2,4-triazol-3-one
• Synonyms: 5-bromo-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

Database IDs

• CAS Number: 22354-79-6
• MDL Number: MFCD16556143

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.70204884
• LogD (pH = 7.4): -0.14820288
• Log P: 0.8205972
• Molar Refractivity: 31.3742 cm^3
• Polarizability: 11.79444 Å^3
• Polar Surface Area: 44.7 Å^2