1-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine dihydrochloride

• ChemBase ID: 278316
• Molecular Formular: C8H17Cl2N5
• Molecular Mass: 254.16008
• Monoisotopic Mass: 253.08610093
• SMILES: n1cnn(c1)CCN1CCNCC1.Cl.Cl
• Canonical SMILES: N1CCN(CC1)CCn1ncnc1.Cl.Cl
• InChI: InChI=1S/C8H15N5.2ClH/c1-3-12(4-2-9-1)5-6-13-8-10-7-11-13;;/h7-9H,1-6H2;2*1H
• InChIKey: BIXQZMIVOASQBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982532
• PubChem SID: 164334226
• PubChem CID: 54594853

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9615893
• LogD (pH = 7.4): -2.6350377
• Log P: -0.8026976
• Molar Refractivity: 62.91 cm^3
• Polarizability: 19.551401 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -1.236

Product Information

• Purity: 95%