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

• ChemBase ID: 116554
• Molecular Formular: C12H15ClN6
• Molecular Mass: 278.7407
• Monoisotopic Mass: 278.10467219
• SMILES: c1(n(nnn1)c1ccc(cc1)Cl)CN1CCNCC1
• Canonical SMILES: Clc1ccc(cc1)n1nnnc1CN1CCNCC1
• InChI: InChI=1S/C12H15ClN6/c13-10-1-3-11(4-2-10)19-12(15-16-17-19)9-18-7-5-14-6-8-18/h1-4,14H,5-9H2
• InChIKey: ZCYUQYOJBIYMDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107049
• PubChem CID: 33678691

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0226195
• LogD (pH = 7.4): -0.7101469
• Log P: 1.0933497
• Molar Refractivity: 76.4228 cm^3
• Polarizability: 29.051357 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.245

Product Information

• Purity: 95+%
• Salt Data: 2 HCl