3-bromo-5-(2-methylpropyl)-1H-1,2,4-triazole

• ChemBase ID: 57536
• Molecular Formular: C6H10BrN3
• Molecular Mass: 204.0677
• Monoisotopic Mass: 203.00580934
• SMILES: c1(nc(n[nH]1)Br)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(n1)Br)C
• InChI: InChI=1S/C6H10BrN3/c1-4(2)3-5-8-6(7)10-9-5/h4H,3H2,1-2H3,(H,8,9,10)
• InChIKey: RJITVBCZEZOLIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-bromo-5-(2-methylpropyl)-1H-1,2,4-triazole
• Synonyms: 3-Bromo-5-isobutyl-1H-1,2,4-triazole

Database IDs

• CAS Number: 141831-73-4
• MDL Number: MFCD12827518
• PubChem SID: 162062299
• PubChem CID: 45495597

CALCULATED PROPERTIES

• Acid pKa: 8.464488
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2042327
• LogD (pH = 7.4): 2.1697056
• Log P: 2.2047017
• Molar Refractivity: 45.2342 cm^3
• Polarizability: 16.578608 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false