2-[5-(piperidin-4-yl)-4H-1,2,4-triazol-3-yl]pyridine dihydrochloride

• ChemBase ID: 34152
• Molecular Formular: C12H17Cl2N5
• Molecular Mass: 302.20288
• Monoisotopic Mass: 301.08610093
• SMILES: c1([nH]c(nn1)c1ncccc1)C1CCNCC1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)c1nnc([nH]1)c1ccccn1.Cl.Cl
• InChI: InChI=1S/C12H15N5.2ClH/c1-2-6-14-10(3-1)12-15-11(16-17-12)9-4-7-13-8-5-9;;/h1-3,6,9,13H,4-5,7-8H2,(H,15,16,17);2*1H
• InChIKey: JNWFVCHXZZYQFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(piperidin-4-yl)-4H-1,2,4-triazol-3-yl]pyridine dihydrochloride
• IUPAC Traditional name: 2-[5-(piperidin-4-yl)-4H-1,2,4-triazol-3-yl]pyridine dihydrochloride
• Synonyms: 2-(5-Piperidin-4-yl-4H-1,2,4-triazol-3-yl)-pyridine dihydrochloride

Database IDs

• MDL Number: MFCD07365351
• PubChem SID: 160997459
• PubChem CID: 45371731

CALCULATED PROPERTIES

• Acid pKa: 8.990686
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.903424
• LogD (pH = 7.4): -2.1822457
• Log P: -0.66299987
• Molar Refractivity: 76.674 cm^3
• Polarizability: 25.56963 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false