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

• ChemBase ID: 76764
• Molecular Formular: C4H6N4O
• Molecular Mass: 126.11664
• Monoisotopic Mass: 126.05416083
• SMILES: n1(ncnn1)CC(=O)C
• Canonical SMILES: CC(=O)Cn1nncn1
• InChI: InChI=1S/C4H6N4O/c1-4(9)2-8-6-3-5-7-8/h3H,2H2,1H3
• InChIKey: MBQGOHNTRNKILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,2,3,4-tetrazol-2-yl)propan-2-one
• IUPAC Traditional name: 1-(1,2,3,4-tetrazol-2-yl)propan-2-one
• Synonyms: 1-(2H-Tetrazol-2-yl)acetone; 2-(2-Oxopropyl)-2H-tetrazole

Database IDs

• MDL Number: MFCD00459723
• PubChem SID: 162041667
• PubChem CID: 1382048

CALCULATED PROPERTIES

• Acid pKa: 17.782879
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3360268
• LogD (pH = 7.4): -0.33602676
• Log P: -0.33602676
• Molar Refractivity: 42.8608 cm^3
• Polarizability: 11.105634 Å^3
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant