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

• ChemBase ID: 116552
• Molecular Formular: C12H16N6
• Molecular Mass: 244.29564
• Monoisotopic Mass: 244.14364454
• SMILES: c1(n(nnn1)c1ccccc1)CN1CCNCC1
• Canonical SMILES: N1CCN(CC1)Cc1nnnn1c1ccccc1
• InChI: InChI=1S/C12H16N6/c1-2-4-11(5-3-1)18-12(14-15-16-18)10-17-8-6-13-7-9-17/h1-5,13H,6-10H2
• InChIKey: QWINIFNAWMRWCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107048
• PubChem CID: 33678683

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6267931
• LogD (pH = 7.4): -1.3142726
• Log P: 0.48930502
• Molar Refractivity: 71.618 cm^3
• Polarizability: 27.187887 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.347

Product Information

• Purity: 95+%
• Salt Data: 2 HCl