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

• ChemBase ID: 62890
• Molecular Formular: C8H16Cl2N4
• Molecular Mass: 239.14544
• Monoisotopic Mass: 238.07520189
• SMILES: c1(n(cnn1)C)C1NCCCC1.Cl.Cl
• Canonical SMILES: Cn1cnnc1C1CCCCN1.Cl.Cl
• InChI: InChI=1S/C8H14N4.2ClH/c1-12-6-10-11-8(12)7-4-2-3-5-9-7;;/h6-7,9H,2-5H2,1H3;2*1H
• InChIKey: BXADMYPMQHOHAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine dihydrochloride
• IUPAC Traditional name: 2-(4-methyl-1,2,4-triazol-3-yl)piperidine dihydrochloride
• Synonyms: 2-(4-Methyl-4H-[1,2,4]triazol-3-yl)-piperidine dihydrochloride

Database IDs

• MDL Number: MFCD21606149
• PubChem SID: 162028629
• PubChem CID: 71298884

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -2.3699272
• LogD (pH = 7.4): -0.6764344
• Log P: -0.1881621
• Molar Refractivity: 48.588 cm^3
• Polarizability: 18.02928 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false