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

• ChemBase ID: 118814
• Molecular Formular: C11H14N6
• Molecular Mass: 230.26906
• Monoisotopic Mass: 230.12799448
• SMILES: c1(n(nnn1)c1ccccc1)N1CCNCC1
• Canonical SMILES: N1CCN(CC1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C11H14N6/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
• InChIKey: YEJXVAVZMPQAIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05182237
• PubChem SID: 162103191
• PubChem CID: 3825578

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

• Partition Coefficient: -0.148

Product Information

• Purity: 95+%