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

• ChemBase ID: 307975
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: c1(ncnn1C)C(=O)CC
• Canonical SMILES: CCC(=O)c1ncnn1C
• InChI: InChI=1S/C6H9N3O/c1-3-5(10)6-7-4-8-9(6)2/h4H,3H2,1-2H3
• InChIKey: WYIBEJSJURTLIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 153334-14-6
• MDL Number: MFCD09864475

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.35031375
• LogD (pH = 7.4): 0.35031447
• Log P: 0.3503145
• Molar Refractivity: 48.6424 cm^3
• Polarizability: 13.649387 Å^3
• Polar Surface Area: 47.78 Å^2