4-bromo-1-(dimethylamino)-2-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)pent-1-en-3-one

• ChemBase ID: 83856
• Molecular Formular: C14H16BrN5O
• Molecular Mass: 350.21374
• Monoisotopic Mass: 349.05382216
• SMILES: n1(c2ccccc2)c(nnn1)/C(=C/N(C)C)/C(=O)C(Br)C
• Canonical SMILES: CN(/C=C(/c1nnnn1c1ccccc1)\C(=O)C(Br)C)C
• InChI: InChI=1S/C14H16BrN5O/c1-10(15)13(21)12(9-19(2)3)14-16-17-18-20(14)11-7-5-4-6-8-11/h4-10H,1-3H3
• InChIKey: GKAPLSRTOMGOKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(dimethylamino)-2-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)pent-1-en-3-one
• IUPAC Traditional name: 4-bromo-1-(dimethylamino)-2-(1-phenyl-1,2,3,4-tetrazol-5-yl)pent-1-en-3-one
• Synonyms: 4-bromo-1-(dimethylamino)-2-(1-phenyl-1H-1,2,3,4-tetraazol-5-yl)pent-1-en-3-one

Database IDs

• MDL Number: MFCD00180176
• PubChem SID: 162070973
• PubChem CID: 2781026

CALCULATED PROPERTIES

• Acid pKa: 17.192522
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8097014
• LogD (pH = 7.4): 2.8250687
• Log P: 2.825268
• Molar Refractivity: 87.6418 cm^3
• Polarizability: 32.286205 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true