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

• ChemBase ID: 307210
• Molecular Formular: C8H15N5
• Molecular Mass: 181.2382
• Monoisotopic Mass: 181.13274551
• SMILES: n1cnn(c1)CCN1CCNCC1
• Canonical SMILES: N1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C8H15N5/c1-3-12(4-2-9-1)5-6-13-8-10-7-11-13/h7-9H,1-6H2
• InChIKey: VNVDCISKBZNFOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915922-87-1
• MDL Number: MFCD08059883

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