2-(1H-1,2,3-triazol-1-ylmethyl)piperidine dihydrochloride

• ChemBase ID: 246182
• Molecular Formular: C8H16Cl2N4
• Molecular Mass: 239.14544
• Monoisotopic Mass: 238.07520189
• SMILES: n1n(ccn1)CC1NCCCC1.Cl.Cl
• Canonical SMILES: C1CCC(NC1)Cn1nncc1.Cl.Cl
• InChI: InChI=1S/C8H14N4.2ClH/c1-2-4-9-8(3-1)7-12-6-5-10-11-12;;/h5-6,8-9H,1-4,7H2;2*1H
• InChIKey: QIEOJMFDNWCCRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,3-triazol-1-ylmethyl)piperidine dihydrochloride
• IUPAC Traditional name: 2-(1,2,3-triazol-1-ylmethyl)piperidine dihydrochloride
• Synonyms: 2-(1H-1,2,3-triazol-1-ylmethyl)piperidine dihydrochloride

Database IDs

• PubChem SID: 164302092
• PubChem CID: 71757902

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.635561
• LogD (pH = 7.4): -1.7349865
• Log P: 0.5659598
• Molar Refractivity: 57.855 cm^3
• Polarizability: 18.02734 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.284

Product Information

• Purity: 95%