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

• ChemBase ID: 116555
• Molecular Formular: C13H18N6
• Molecular Mass: 258.32222
• Monoisotopic Mass: 258.15929461
• SMILES: c1(n(nnn1)c1ccc(cc1)C)CN1CCNCC1
• Canonical SMILES: Cc1ccc(cc1)n1nnnc1CN1CCNCC1
• InChI: InChI=1S/C13H18N6/c1-11-2-4-12(5-3-11)19-13(15-16-17-19)10-18-8-6-14-7-9-18/h2-5,14H,6-10H2,1H3
• InChIKey: BEHPXVDGHIHLDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107083
• PubChem CID: 33678696

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1133876
• LogD (pH = 7.4): -0.8008612
• Log P: 1.0027264
• Molar Refractivity: 76.6592 cm^3
• Polarizability: 28.951118 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.049

Product Information

• Purity: 95+%
• Salt Data: 2 HCl