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

C13H14F2N4OSCAS 368421-58-3312.34 g/mol

Open in Covalent MOL file
NHHSOHNNNFF
AlcoholAryl halideThiol

Properties

Molecular formula
C13H14F2N4OS
Molar mass
312.34 g/mol
Exact mass
312.0856 Da
logP
1.99Crippen estimate
Polar surface area
74.8 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
5
Stereocentres
R, Rin SMILES atom order

Hazards

Warning
Health Hazard (GHS08)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P270, P308+P316, P405, P501

Identifiers

CAS number
368421-58-3
SMILES
C[C@@H](C(=N)S)[C@](O)(Cn1cncn1)c1cc(F)ccc1F
InChIKey
UWVOPVUWKIHGRF-ISVAXAHUSA-N
InChI
InChI=1S/C13H14F2N4OS/c1-8(12(16)21)13(20,5-19-7-17-6-18-19)10-4-9(14)2-3-11(10)15/h2-4,6-8,20H,5H2,1H3,(H2,16,21)/t8-,13+/m0/s1

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Names and synonyms

3 names
  • 1H-1,2,4-Triazole-1-butanethioamide, β-(2,5-difluorophenyl)-β-hydroxy-α-methyl-, (αR,βR)-
  • (2R,3R)-3-(2,5-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)thiobutyramide
  • (alphaR,betaR)-beta-(2,5-Difluorophenyl)-beta-hydroxy-alpha-methyl-1H-1,2,4-triazole-1-butanethioamide

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

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-butanamide241479-75-478 % similar (αS,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanenitrile241479-74-366 % similar (2R,3R)-2-(2,4-Difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2,3-butanediol133775-25-458 % similar 1-(((2R,3S)-2-(2,5-Difluorophenyl)-3-methyloxiran-2-yl)methyl)-1H-1,2,4-triazole241479-73-256 % similar Voriconazole137234-62-952 % similar Alpha-(2,4-Difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol182230-43-952 % similar (±)-Voriconazole188416-29-752 % similar (2R,3R)-2-(2,4-Difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butane-2,3-diol methanesulfonate1175536-50-152 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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