4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine dihydrochloride

• ChemBase ID: 143692
• Molecular Formular: C12H22Cl2N4
• Molecular Mass: 293.23588
• Monoisotopic Mass: 292.12215208
• SMILES: C1CCc2nnc(n2CC1)C1CCNCC1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)c1nnc2n1CCCCC2.Cl.Cl
• InChI: InChI=1S/C12H20N4.2ClH/c1-2-4-11-14-15-12(16(11)9-3-1)10-5-7-13-8-6-10;;/h10,13H,1-9H2;2*1H
• InChIKey: DXYKZYXLJLCRNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine dihydrochloride
• IUPAC Traditional name: 4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine dihydrochloride
• Synonyms: 3-Piperidin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine dihydrochloride

Database IDs

• MDL Number: MFCD13186271
• PubChem SID: 162237909
• PubChem CID: 47000776

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6356847
• LogD (pH = 7.4): -1.919338
• Log P: 0.5838478
• Molar Refractivity: 65.536 cm^3
• Polarizability: 24.508768 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C12H22Cl2N4

DETAILS

Sigma Aldrich - CBR00663

Other Notes
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Legal Information
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