3-bromo-1-methyl-1H-1,2,4-triazole-5-carbonitrile

• ChemBase ID: 309938
• Molecular Formular: C4H3BrN4
• Molecular Mass: 186.99742
• Monoisotopic Mass: 185.95410812
• SMILES: n1c(n(nc1Br)C)C#N
• Canonical SMILES: Cn1nc(nc1C#N)Br
• InChI: InChI=1S/C4H3BrN4/c1-9-3(2-6)7-4(5)8-9/h1H3
• InChIKey: SADMJXPDCHSGRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-methyl-1H-1,2,4-triazole-5-carbonitrile
• IUPAC Traditional name: 5-bromo-2-methyl-1,2,4-triazole-3-carbonitrile
• Synonyms: 3-bromo-1-methyl-1H-1,2,4-triazole-5-carbonitrile

Database IDs

• MDL Number: MFCD20502412

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0068305
• LogD (pH = 7.4): 1.0068305
• Log P: 1.0068305
• Molar Refractivity: 47.4318 cm^3
• Polarizability: 13.1069145 Å^3
• Polar Surface Area: 54.5 Å^2