1-(1-methyl-1H-1,2,4-triazol-5-yl)ethan-1-one

• ChemBase ID: 307974
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: c1(ncnn1C)C(=O)C
• Canonical SMILES: CC(=O)c1ncnn1C
• InChI: InChI=1S/C5H7N3O/c1-4(9)5-6-3-7-8(5)2/h3H,1-2H3
• InChIKey: ONQBPRJENODVPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-1,2,4-triazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-methyl-1,2,4-triazol-3-yl)ethanone
• Synonyms: 1-(1-methyl-1H-1,2,4-triazol-5-yl)ethanone

Database IDs

• CAS Number: 106535-28-8
• MDL Number: MFCD09864474

CALCULATED PROPERTIES

• Molar Refractivity: 44.0155 cm^3
• Polarizability: 11.825738 Å^3
• Polar Surface Area: 47.78 Å^2
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3502221
• LogD (pH = 7.4): -0.3502214
• Log P: -0.35022137