chempirical

Fluconazole

C13H12F2N6OCAS 86386-73-4306.28 g/mol

Open in Covalent MOL file
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AlcoholAryl halide

Properties

Molecular formula
C13H12F2N6O
Molar mass
306.28 g/mol
Exact mass
306.1041 Da
Melting point
138–140 °C
logP
0.74Crippen estimate
Polar surface area
81.7 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
5

Identifiers

CAS number
86386-73-4
SMILES
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIKey
RFHAOTPXVQNOHP-UHFFFAOYSA-N
InChI
InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2

Weigh it out

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

Names and synonyms

26 names · show all
  • 1H-1,2,4-Triazole-1-ethanol, α-(2,4-difluorophenyl)-α-(1H-1,2,4-triazol-1-ylmethyl)-
  • α-(2,4-Difluorophenyl)-α-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole-1-ethanol
  • UK 49858
  • Diflucan
  • Flucostat
  • Biozolene
  • Elazor
  • Triflucan
  • Flusol
  • Zoltec
  • Flunazol
  • Flumycon
  • Fluzon
  • Difluconazole
  • Fluconal
  • 1-(2,4-Difluorophenyl)-1,1-bis[(1H-1,2,4-triazol-1-yl)methyl]methanol
  • Triconal
  • Zocon
  • Flucan
  • Fungicon
  • Fungican
  • Alkanazole
  • Flutec
  • 2-(2,4-Difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)-propan-2-ol
  • Floroxan
  • 2-(2,4-Difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-ol

Work with Fluconazole

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

1-((2-(2,4-Difluorophenyl)-3-methyloxiran-2-yl)methyl)-1H-1,2,4-triazole, (2R-cis)-127000-90-262 % similar Fosfluconazole194798-83-960 % similar Voriconazole137234-62-957 % similar α-(2,4-Difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol182230-43-957 % similar (±)-Voriconazole188416-29-757 % similar 2-(2,4-Difluorophenyl)-2,3-epoxy-1-(1H-1,2,4-triazol-1-yl)propane methanesulfonate salt86386-77-855 % similar 2,3-Butanediol, 2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-, (2R,3R)-, methanesulfonate (1:1)1175536-50-154 % similar Flutriafol76674-21-054 % similar

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

Elsewhere

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