1-(piperazin-1-yl)-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase ID: 255444
• Molecular Formular: C7H12N6O
• Molecular Mass: 196.20978
• Monoisotopic Mass: 196.10725903
• SMILES: n1(nnnc1)CC(=O)N1CCNCC1
• Canonical SMILES: O=C(N1CCNCC1)Cn1cnnn1
• InChI: InChI=1S/C7H12N6O/c14-7(5-13-6-9-10-11-13)12-3-1-8-2-4-12/h6,8H,1-5H2
• InChIKey: XVQGLWIQXHSHLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperazin-1-yl)-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(piperazin-1-yl)-2-(1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: 1-(1H-tetrazol-1-ylacetyl)piperazine

Database IDs

• MDL Number: MFCD08444708
• PubChem SID: 164311354
• PubChem CID: 16228151

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.3396435
• LogD (pH = 7.4): -2.625604
• Log P: -2.0648239
• Molar Refractivity: 61.9902 cm^3
• Polarizability: 18.553284 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): -0.644

Product Information

• Purity: 95%