1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperazine

• ChemBase ID: 257164
• Molecular Formular: C12H14N6O
• Molecular Mass: 258.27916
• Monoisotopic Mass: 258.1229091
• SMILES: n1(nnnc1)c1ccc(C(=O)N2CCNCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnn1)N1CCNCC1
• InChI: InChI=1S/C12H14N6O/c19-12(17-7-5-13-6-8-17)10-1-3-11(4-2-10)18-9-14-15-16-18/h1-4,9,13H,5-8H2
• InChIKey: ILTDRUPVTKOLMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444709
• PubChem SID: 164313074
• PubChem CID: 16228152

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5012772
• LogD (pH = 7.4): -0.7873869
• Log P: -0.22726578
• Molar Refractivity: 72.6201 cm^3
• Polarizability: 26.671158 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 306 - 308°C
• Hydrophobicity(logP): 0.067

Product Information

• Purity: 95%