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

C13H12F2N4OCAS 241479-74-3278.26 g/mol

Open in Covalent MOL file
NOHNNNFF
AlcoholAryl halideNitrile

Properties

Molecular formula
C13H12F2N4O
Molar mass
278.26 g/mol
Exact mass
278.0979 Da
logP
1.60Crippen estimate
Polar surface area
74.7 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
4
Stereocentres
S, 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
241479-74-3
SMILES
C[C@@H](C#N)[C@](O)(Cn1cncn1)c1cc(F)ccc1F
InChIKey
SYSUFNUKZJVPBI-TVQRCGJNSA-N
InChI
InChI=1S/C13H12F2N4O/c1-9(5-16)13(20,6-19-8-17-7-18-19)11-4-10(14)2-3-12(11)15/h2-4,7-9,20H,6H2,1H3/t9-,13+/m0/s1

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Names and synonyms

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

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Similar compounds

(αR,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanamide241479-75-467 % similar (αR,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanethioamide368421-58-366 % similar (2R,3R)-2-(2,4-Difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2,3-butanediol133775-25-461 % similar Isavuconazole241479-67-459 % similar 1-(((2R,3S)-2-(2,5-Difluorophenyl)-3-methyloxiran-2-yl)methyl)-1H-1,2,4-triazole241479-73-259 % similar Voriconazole137234-62-955 % similar Alpha-(2,4-Difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol182230-43-955 % similar (±)-Voriconazole188416-29-755 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

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