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

• ChemBase ID: 62877
• Molecular Formular: C10H20Cl2N4O
• Molecular Mass: 283.198
• Monoisotopic Mass: 282.10141664
• SMILES: c1(n(cnn1)CCOC)C1NCCCC1.Cl.Cl
• Canonical SMILES: COCCn1cnnc1C1CCCCN1.Cl.Cl
• InChI: InChI=1S/C10H18N4O.2ClH/c1-15-7-6-14-8-12-13-10(14)9-4-2-3-5-11-9;;/h8-9,11H,2-7H2,1H3;2*1H
• InChIKey: YUUGOCYGSZYSLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]piperidine dihydrochloride
• IUPAC Traditional name: 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]piperidine dihydrochloride
• Synonyms: 2-[4-(2-Methoxy-ethyl)-4H-[1,2,4]triazol-3-yl]-piperidine dihydrochloride

Database IDs

• MDL Number: MFCD21606143
• PubChem SID: 162028616
• PubChem CID: 71298876

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4119298
• LogD (pH = 7.4): -0.7197261
• Log P: -0.23513761
• Molar Refractivity: 59.6315 cm^3
• Polarizability: 22.414534 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false