3-bromo-5-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methyl-1H-1,2,4-triazole

• ChemBase ID: 120953
• Molecular Formular: C8H10BrN5
• Molecular Mass: 256.1025
• Monoisotopic Mass: 255.01195735
• SMILES: c1(n2nc(cc2C)C)nc(nn1C)Br
• Canonical SMILES: Cc1nn(c(c1)C)c1nc(nn1C)Br
• InChI: InChI=1S/C8H10BrN5/c1-5-4-6(2)14(11-5)8-10-7(9)12-13(8)3/h4H,1-3H3
• InChIKey: KRNNUSAEUWJULE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-bromo-5-(3,5-dimethylpyrazol-1-yl)-1-methyl-1,2,4-triazole
• Synonyms: 3-bromo-5-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methyl-1H-1,2,4-triazole

Database IDs

• PubChem SID: 162215306
• PubChem CID: 60174928

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8735818
• LogD (pH = 7.4): 1.8741817
• Log P: 1.8741894
• Molar Refractivity: 69.8092 cm^3
• Polarizability: 21.0259 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true