(αR,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanamide

C13H14F2N4O2CAS 241479-75-4296.28 g/mol

Open in Covalent MOL file
NH2OOHNNNFF
AlcoholAryl halide

Properties

Molecular formula
C13H14F2N4O2
Molar mass
296.28 g/mol
Exact mass
296.1085 Da
logP
1.62Crippen estimate
Polar surface area
95.0 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
5
Stereocentres
R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
241479-75-4
SMILES
C[C@@H](C(=N)O)[C@](O)(Cn1cncn1)c1cc(F)ccc1F
InChIKey
ARTKJILLNLYJNZ-ISVAXAHUSA-N
InChI
InChI=1S/C13H14F2N4O2/c1-8(12(16)20)13(21,5-19-7-17-6-18-19)10-4-9(14)2-3-11(10)15/h2-4,6-8,21H,5H2,1H3,(H2,16,20)/t8-,13+/m0/s1

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Names and synonyms

1 names
  • 1H-1,2,4-Triazole-1-butanamide, β-(2,5-difluorophenyl)-β-hydroxy-α-methyl-, (αR,βR)-

Work with (αR,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanamide

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

(αR,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanethioamide368421-58-378 % similar (αS,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanenitrile241479-74-367 % similar (2R,3R)-2-(2,4-Difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2,3-butanediol133775-25-459 % similar 1-(((2R,3S)-2-(2,5-Difluorophenyl)-3-methyloxiran-2-yl)methyl)-1H-1,2,4-triazole241479-73-257 % similar Voriconazole137234-62-953 % similar Alpha-(2,4-Difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol182230-43-953 % similar (±)-Voriconazole188416-29-753 % similar Efinaconazole164650-44-652 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

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