1-(2,4-difluorophenyl)-2-(5H-1$l^{4},2,4-triazol-1-yl)ethan-1-one

• ChemBase ID: 94237
• Molecular Formular: C10H8F2N3O
• Molecular Mass: 224.1868264
• Monoisotopic Mass: 224.06354333
• SMILES: O=C(c1ccc(cc1F)F)C[N]1=NC=NC1
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)C[N]1=NC=NC1
• InChI: InChI=1S/C10H8F2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5H,4,6H2
• InChIKey: RLCQERDUOSGEGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-difluorophenyl)-2-(5H-1$l^{4},2,4-triazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,4-difluorophenyl)-2-(5H-1$l^{4},2,4-triazol-1-yl)ethanone
• Synonyms: 2',4'-Difluoro-alpha-(1H-1,2,4-triazol-1-yl)acetophenone

Database IDs

• MDL Number: MFCD02093825
• PubChem SID: 162080892
• PubChem CID: 44717201

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• Molar Refractivity: 52.5976 cm^3
• Polar Surface Area: 61.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false