4-(3-bromo-1-methyl-1H-1,2,4-triazol-5-yl)morpholine

• ChemBase ID: 309410
• Molecular Formular: C7H11BrN4O
• Molecular Mass: 247.09244
• Monoisotopic Mass: 246.01162299
• SMILES: c1(nc(nn1C)Br)N1CCOCC1
• Canonical SMILES: Brc1nc(n(n1)C)N1CCOCC1
• InChI: InChI=1S/C7H11BrN4O/c1-11-7(9-6(8)10-11)12-2-4-13-5-3-12/h2-5H2,1H3
• InChIKey: QRVTYSBZGQNFRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromo-1-methyl-1H-1,2,4-triazol-5-yl)morpholine
• IUPAC Traditional name: 4-(5-bromo-2-methyl-1,2,4-triazol-3-yl)morpholine
• Synonyms: 4-(3-bromo-1-methyl-1H-1,2,4-triazol-5-yl)morpholine

Database IDs

• CAS Number: 1243250-25-0
• MDL Number: MFCD17078883

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.346978
• LogD (pH = 7.4): 1.3469827
• Log P: 1.3469827
• Molar Refractivity: 65.2094 cm^3
• Polarizability: 19.643396 Å^3
• Polar Surface Area: 43.18 Å^2