chempirical

α-(2,4-Difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol

C16H14F3N5OCAS 182230-43-9349.32 g/mol

Open in Covalent MOL file
NNFHONNNFF
AlcoholAryl halide

Properties

Molecular formula
C16H14F3N5O
Molar mass
349.32 g/mol
Exact mass
349.1150 Da
logP
2.18Crippen estimate
Polar surface area
76.7 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
5

Identifiers

CAS number
182230-43-9
SMILES
CC(c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey
BCEHBSKCWLPMDN-UHFFFAOYSA-N
InChI
InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3

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Names and synonyms

4 names
  • 4-Pyrimidineethanol, α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-
  • 2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
  • 2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
  • 2-(2,4-Difluoro-phenyl)-3-(5-fluoro-pyrimidin-4-yl)-1-[1,2,4]triazol-1-yl-butan-2-ol

Work with α-(2,4-Difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol

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

6-Chloro-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol188416-35-573 % similar 4-Pyrimidineethanol, 6-chloro-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-, hydrochloride (1:1)188416-20-870 % similar 2,3-Butanediol, 2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-, (2R,3R)-, methanesulfonate (1:1)1175536-50-158 % similar 1-((2-(2,4-Difluorophenyl)-3-methyloxiran-2-yl)methyl)-1H-1,2,4-triazole, (2R-cis)-127000-90-257 % similar Efinaconazole164650-44-657 % similar Fluconazole86386-73-457 % similar Ravuconazole182760-06-157 % similar (αS,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanenitrile241479-74-355 % similar

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

Same formula

Voriconazole137234-62-9 (±)-Voriconazole188416-29-7

Elsewhere

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