chempirical

2-(2,4-Difluorophenyl)-2,3-epoxy-1-(1H-1,2,4-triazol-1-yl)propane methanesulfonate salt

C12H13F2N3O4SCAS 86386-77-8333.31 g/mol

Open in Covalent MOL file
SOOOHFNNNOF
Aryl halideEpoxideEtherSulfonic acid

Properties

Molecular formula
C12H13F2N3O4S
Molar mass
333.31 g/mol
Exact mass
333.0595 Da
Melting point
192–194 °C
logP
0.99Crippen estimate
Polar surface area
97.6 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
3

Identifiers

CAS number
86386-77-8
SMILES
CS(=O)(=O)O.Fc1ccc(C2(Cn3cncn3)CO2)c(F)c1
InChIKey
NJBRNNOGZPVNNR-UHFFFAOYSA-N
InChI
InChI=1S/C11H9F2N3O.CH4O3S/c12-8-1-2-9(10(13)3-8)11(5-17-11)4-16-7-14-6-15-16;1-5(2,3)4/h1-3,6-7H,4-5H2;1H3,(H,2,3,4)

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

Names and synonyms

2 names
  • 1H-1,2,4-Triazole, 1-[[2-(2,4-difluorophenyl)-2-oxiranyl]methyl]-, methanesulfonate (1:1)
  • 1H-1,2,4-Triazole, 1-[[2-(2,4-difluorophenyl)oxiranyl]methyl]-, monomethanesulfonate

Work with 2-(2,4-Difluorophenyl)-2,3-epoxy-1-(1H-1,2,4-triazol-1-yl)propane methanesulfonate salt

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

2,3-Butanediol, 2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-, (2R,3R)-, methanesulfonate (1:1)1175536-50-166 % similar Fosfluconazole194798-83-960 % similar Fluconazole86386-73-455 % similar 2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol149809-43-853 % similar 1-((2-(2,4-Difluorophenyl)-3-methyloxiran-2-yl)methyl)-1H-1,2,4-triazole, (2R-cis)-127000-90-253 % similar 2,5-Anhydro-4-[[[(4-chlorophenyl)sulfonyl]oxy]methyl]-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol175712-02-451 % similar Voriconazole137234-62-946 % similar α-(2,4-Difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol182230-43-946 % similar

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

Elsewhere

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