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

• ChemBase ID: 269106
• Molecular Formular: C9H18Cl2N4
• Molecular Mass: 253.17202
• Monoisotopic Mass: 252.09085196
• SMILES: c1(n(cnn1)CC)C1CCNCC1.Cl.Cl
• Canonical SMILES: CCn1cnnc1C1CCNCC1.Cl.Cl
• InChI: InChI=1S/C9H16N4.2ClH/c1-2-13-7-11-12-9(13)8-3-5-10-6-4-8;;/h7-8,10H,2-6H2,1H3;2*1H
• InChIKey: GKNHTYRKVQTOBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16817493
• PubChem SID: 164325016
• PubChem CID: 50988339

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5158973
• LogD (pH = 7.4): -2.7824986
• Log P: -0.29854923
• Molar Refractivity: 53.7466 cm^3
• Polarizability: 19.79265 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): -0.581

Product Information

• Purity: 95%