chempirical

1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone

C10H7F2N3OCAS 86404-63-9223.18 g/mol

Open in Covalent MOL file
ONNNFF
Aryl halideKetone

Properties

Molecular formula
C10H7F2N3O
Molar mass
223.18 g/mol
Exact mass
223.0557 Da
Melting point
94–96 °C
logP
1.44Crippen estimate
Polar surface area
47.8 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
86404-63-9
SMILES
O=C(Cn1cncn1)c1ccc(F)cc1F
InChIKey
XCHRPVARHBCFMJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H7F2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6H,4H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • Ethanone, 1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-
  • 2′,4′-Difluoro-2-(1,2,4-triazol-1-yl)acetophenone
  • 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)-1-ethanone
  • UK 51060
  • 2′,4′-Difluoro-2-(1H-1,2,4-triazol-1-yl)acetophenone
  • 1-(2,4-Difluorophenyl)-2-(4H-1,3,4-triazol-4-yl)ethan-1-one
  • 1-(2,4-Difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanone

Work with 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Bromo-2',4'-difluoroacetophenone102429-07-252 % similar 2-Chloro-1-(2,4-difluorophenyl)ethanone51336-94-852 % similar 1-(2,4-Difluorophenyl)-1-propanone85068-30-052 % similar Fluconazole86386-73-449 % similar 3-(2',4'-Difluorobenzoyl)propionic acid110931-77-648 % similar 1-((2-(2,4-Difluorophenyl)-3-methyloxiran-2-yl)methyl)-1H-1,2,4-triazole, (2R-cis)-127000-90-245 % similar Fosfluconazole194798-83-944 % similar 2,4-Difluorobenzoic acid1583-58-042 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook