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

• ChemBase ID: 270781
• Molecular Formular: C7H14Cl2N4
• Molecular Mass: 225.11886
• Monoisotopic Mass: 224.05955183
• SMILES: n1(ncnc1)C1CNCCC1.Cl.Cl
• Canonical SMILES: C1CCC(CN1)n1cncn1.Cl.Cl
• InChI: InChI=1S/C7H12N4.2ClH/c1-2-7(4-8-3-1)11-6-9-5-10-11;;/h5-8H,1-4H2;2*1H
• InChIKey: VPAVQZSLFACLGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17480466
• PubChem SID: 164326691
• PubChem CID: 50988277

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3738062
• LogD (pH = 7.4): -2.3782594
• Log P: -0.18425265
• Molar Refractivity: 54.0711 cm^3
• Polarizability: 16.185057 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): -0.612

Product Information

• Purity: 95%