3-bromo-5-propyl-1H-1,2,4-triazole

• ChemBase ID: 309464
• Molecular Formular: C5H8BrN3
• Molecular Mass: 190.04112
• Monoisotopic Mass: 188.99015927
• SMILES: n1c(n[nH]c1CCC)Br
• Canonical SMILES: CCCc1nc(n[nH]1)Br
• InChI: InChI=1S/C5H8BrN3/c1-2-3-4-7-5(6)9-8-4/h2-3H2,1H3,(H,7,8,9)
• InChIKey: QDVJLWXXTLKOGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 141831-71-2
• MDL Number: MFCD16556150

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9172301
• LogD (pH = 7.4): 1.8839344
• Log P: 1.9176825
• Molar Refractivity: 40.6856 cm^3
• Polarizability: 14.783532 Å^3
• Polar Surface Area: 41.57 Å^2