5-bromo-3-tert-butyl-1H-1,2,4-triazole

• ChemBase ID: 308975
• Molecular Formular: C6H10BrN3
• Molecular Mass: 204.0677
• Monoisotopic Mass: 203.00580934
• SMILES: n1c(n[nH]c1Br)C(C)(C)C
• Canonical SMILES: Brc1[nH]nc(n1)C(C)(C)C
• InChI: InChI=1S/C6H10BrN3/c1-6(2,3)4-8-5(7)10-9-4/h1-3H3,(H,8,9,10)
• InChIKey: OSHVHZJPOSOHEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-tert-butyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-bromo-5-tert-butyl-2H-1,2,4-triazole
• Synonyms: 5-bromo-3-tert-butyl-1H-1,2,4-triazole

Database IDs

• CAS Number: 146858-36-8
• MDL Number: MFCD13188587

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0750017
• LogD (pH = 7.4): 2.9031324
• Log P: 3.0777395
• Molar Refractivity: 44.8711 cm^3
• Polarizability: 16.566595 Å^3
• Polar Surface Area: 41.57 Å^2