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

• ChemBase ID: 272444
• Molecular Formular: C8H16Cl2N4
• Molecular Mass: 239.14544
• Monoisotopic Mass: 238.07520189
• SMILES: n1cnn(c1)CC1CNCCC1.Cl.Cl
• Canonical SMILES: C1CCC(CN1)Cn1cncn1.Cl.Cl
• InChI: InChI=1S/C8H14N4.2ClH/c1-2-8(4-9-3-1)5-12-7-10-6-11-12;;/h6-9H,1-5H2;2*1H
• InChIKey: OAFKZEIAYCCVKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,4-triazol-1-ylmethyl)piperidine dihydrochloride
• IUPAC Traditional name: 3-(1,2,4-triazol-1-ylmethyl)piperidine dihydrochloride
• Synonyms: 3-(1H-1,2,4-triazol-1-ylmethyl)piperidine dihydrochloride

Database IDs

• MDL Number: MFCD18380689
• PubChem SID: 164328354
• PubChem CID: 50988263

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3707783
• LogD (pH = 7.4): -2.89973
• Log P: -0.1394981
• Molar Refractivity: 59.0111 cm^3
• Polarizability: 18.022709 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -0.166

Product Information

• Purity: 95%