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

• ChemBase ID: 124771
• Molecular Formular: C8H13BrN4
• Molecular Mass: 245.11962
• Monoisotopic Mass: 244.03235844
• SMILES: c1(nc(nn1C)Br)N1CCCCC1
• Canonical SMILES: Brc1nc(n(n1)C)N1CCCCC1
• InChI: InChI=1S/C8H13BrN4/c1-12-8(10-7(9)11-12)13-5-3-2-4-6-13/h2-6H2,1H3
• InChIKey: FRIUFJGMYVKXIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1243250-23-8
• MDL Number: MFCD17078882
• PubChem SID: 162219124
• PubChem CID: 51000288

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4158442
• LogD (pH = 7.4): 2.4158492
• Log P: 2.4158494
• Molar Refractivity: 68.2769 cm^3
• Polarizability: 20.662497 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true