3-(5-bromo-3-nitro-1H-1,2,4-triazol-1-yl)propanenitrile

• ChemBase ID: 124580
• Molecular Formular: C5H4BrN5O2
• Molecular Mass: 246.02156
• Monoisotopic Mass: 244.95483639
• SMILES: c1(nc(n(n1)CCC#N)Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1nn(c(n1)Br)CCC#N
• InChI: InChI=1S/C5H4BrN5O2/c6-4-8-5(11(12)13)9-10(4)3-1-2-7/h1,3H2
• InChIKey: JDNZYJHFVZKKMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromo-3-nitro-1H-1,2,4-triazol-1-yl)propanenitrile
• IUPAC Traditional name: 3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)propanenitrile
• Synonyms: 3-(5-bromo-3-nitro-1H-1,2,4-triazol-1-yl)propanenitrile

Database IDs

• PubChem SID: 162218933
• PubChem CID: 51052016

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1703684
• LogD (pH = 7.4): 1.1703684
• Log P: 1.1703684
• Molar Refractivity: 58.7943 cm^3
• Polarizability: 16.997597 Å^3
• Polar Surface Area: 100.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true