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

• ChemBase ID: 55846
• Molecular Formular: C10H20Cl2N4
• Molecular Mass: 267.1986
• Monoisotopic Mass: 266.10650202
• SMILES: C1CNCC(C1)c1n(cnn1)CCC.Cl.Cl
• Canonical SMILES: CCCn1cnnc1C1CCCNC1.Cl.Cl
• InChI: InChI=1S/C10H18N4.2ClH/c1-2-6-14-8-12-13-10(14)9-4-3-5-11-7-9;;/h8-9,11H,2-7H2,1H3;2*1H
• InChIKey: LLXCFJAJZUHGMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103480
• PubChem SID: 162060609
• PubChem CID: 56773808

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8048894
• LogD (pH = 7.4): -1.7758287
• Log P: 0.37988064
• Molar Refractivity: 58.1166 cm^3
• Polarizability: 21.632235 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false