4-(2-methoxyethyl)-3-(pyrrolidin-2-yl)-4H-1,2,4-triazole dihydrochloride

• ChemBase ID: 62856
• Molecular Formular: C9H18Cl2N4O
• Molecular Mass: 269.17142
• Monoisotopic Mass: 268.08576658
• SMILES: c1(n(cnn1)CCOC)C1NCCC1.Cl.Cl
• Canonical SMILES: COCCn1cnnc1C1CCCN1.Cl.Cl
• InChI: InChI=1S/C9H16N4O.2ClH/c1-14-6-5-13-7-11-12-9(13)8-3-2-4-10-8;;/h7-8,10H,2-6H2,1H3;2*1H
• InChIKey: XFNZVFDALXDCFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21606124
• PubChem SID: 162028595
• PubChem CID: 71298858

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.560414
• LogD (pH = 7.4): -1.9286621
• Log P: -0.6797063
• Molar Refractivity: 55.0305 cm^3
• Polarizability: 20.579323 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