1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperazine hydrochloride

• ChemBase ID: 255629
• Molecular Formular: C11H15ClN6
• Molecular Mass: 266.73
• Monoisotopic Mass: 266.10467219
• SMILES: c1(n(nnn1)c1ccccc1)N1CCNCC1.Cl
• Canonical SMILES: N1CCN(CC1)c1nnnn1c1ccccc1.Cl
• InChI: InChI=1S/C11H14N6.ClH/c1-2-4-10(5-3-1)17-11(13-14-15-17)16-8-6-12-7-9-16;/h1-5,12H,6-9H2;1H
• InChIKey: YMNFIFYKWLCZGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperazine hydrochloride
• IUPAC Traditional name: 1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperazine hydrochloride
• Synonyms: 1-(1-phenyl-1H-tetrazol-5-yl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD09971618
• PubChem SID: 164311539
• PubChem CID: 42885209

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6494886
• LogD (pH = 7.4): -0.043496452
• Log P: 1.2670356
• Molar Refractivity: 67.6502 cm^3
• Polarizability: 24.95282 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.519

Product Information

• Purity: 95%