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

C₁₃H₁₄F₂N₄OSCAS 368421-58-3312.34 g/mol

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Alcohol Aryl halide Thiol

Properties

Molecular formula: C₁₃H₁₄F₂N₄OS
Molar mass: 312.34 g/mol
Exact mass: 312.0856 Da
logP: 1.99Crippen estimate
Polar surface area: 74.8 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 5
Stereocentres: R, Rin SMILES atom order

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

2 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

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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 Voriconazole137234-62-952 % similar α-(2,4-Difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol182230-43-952 % similar (±)-Voriconazole188416-29-752 % similar 2,3-Butanediol, 2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-, (2R,3R)-, methanesulfonate (1:1)1175536-50-152 % similar Efinaconazole164650-44-651 % similar Isavuconazole241479-67-451 % similar

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

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