(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

Alcohol Halogen Nitrile

Properties

Molecular formula: C₁₃H₁₂F₂N₄O
Molar mass: 278.26 g/mol
Exact mass: 278.0979 Da
logP: 1.60Crippen estimate
Polar surface area: 74.7 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 4

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)-

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

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

Elsewhere

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