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

• ChemBase ID: 71958
• Molecular Formular: C7H14Cl2N4
• Molecular Mass: 225.11886
• Monoisotopic Mass: 224.05955183
• SMILES: C1NCCC(C1)c1[nH]cnn1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)c1[nH]cnn1.Cl.Cl
• InChI: InChI=1S/C7H12N4.2ClH/c1-3-8-4-2-6(1)7-9-5-10-11-7;;/h5-6,8H,1-4H2,(H,9,10,11);2*1H
• InChIKey: AFHJFIXCEFHUHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104141
• PubChem CID: 71299989

CALCULATED PROPERTIES

• Acid pKa: 10.856391
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.096963
• LogD (pH = 7.4): -3.368852
• Log P: -1.2428589
• Molar Refractivity: 44.1013 cm^3
• Polarizability: 16.196247 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT