4-methyl-2-phenyl-5-(tribromo-1H-pyrazole-1-carbonyl)-2H-1,2,3-triazole

• ChemBase ID: 78999
• Molecular Formular: C13H8Br3N5O
• Molecular Mass: 489.94752
• Monoisotopic Mass: 486.8278959
• SMILES: n1(c(c(Br)c(n1)Br)Br)C(=O)c1nn(c2ccccc2)nc1C
• Canonical SMILES: Cc1nn(nc1C(=O)n1nc(c(c1Br)Br)Br)c1ccccc1
• InChI: InChI=1S/C13H8Br3N5O/c1-7-10(13(22)20-12(16)9(14)11(15)19-20)18-21(17-7)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: WLGJQFFLECZLBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-phenyl-5-(tribromo-1H-pyrazole-1-carbonyl)-2H-1,2,3-triazole
• IUPAC Traditional name: 4-methyl-2-phenyl-5-(tribromopyrazole-1-carbonyl)-1,2,3-triazole
• Synonyms: (5-methyl-2-phenyl-2H-1,2,3-triazol-4-yl)(3,4,5-tribromo-1H-pyrazol-1-yl)methanone

Database IDs

• MDL Number: MFCD00828727
• PubChem SID: 162043762
• PubChem CID: 2774547

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7705
• LogD (pH = 7.4): 3.7705
• Log P: 3.7705
• Molar Refractivity: 105.0079 cm^3
• Polarizability: 35.612503 Å^3
• Polar Surface Area: 65.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true