chempirical

2,3-Butanediol, 2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-, (2R,3R)-, methanesulfonate (1:1)

C13H17F2N3O5SCAS 1175536-50-1365.35 g/mol

Open in Covalent MOL file
SOOOHOHOHNNNFF
AlcoholAryl halideSulfonic acid

Properties

Molecular formula
C13H17F2N3O5S
Molar mass
365.35 g/mol
Exact mass
365.0857 Da
Melting point
173.5–174.5 °C
logP
0.33Crippen estimate
Polar surface area
125.5 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
4
Stereocentres
R, Rin SMILES atom order

Identifiers

CAS number
1175536-50-1
SMILES
CS(=O)(=O)O.C[C@@H](O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey
RWPFLARVZWFRBO-DAIXLEOSSA-N
InChI
InChI=1S/C12H13F2N3O2.CH4O3S/c1-8(18)12(19,5-17-7-15-6-16-17)10-3-2-9(13)4-11(10)14;1-5(2,3)4/h2-4,6-8,18-19H,5H2,1H3;1H3,(H,2,3,4)/t8-,12-;/m1./s1

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Type any one amount. The others follow from the molar mass.

Work with 2,3-Butanediol, 2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-, (2R,3R)-, methanesulfonate (1:1)

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

2-(2,4-Difluorophenyl)-2,3-epoxy-1-(1H-1,2,4-triazol-1-yl)propane methanesulfonate salt86386-77-866 % similar Voriconazole137234-62-958 % similar α-(2,4-Difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol182230-43-958 % similar (±)-Voriconazole188416-29-758 % similar Efinaconazole164650-44-655 % similar Fluconazole86386-73-454 % similar 6-Chloro-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol188416-35-554 % similar 1-((2-(2,4-Difluorophenyl)-3-methyloxiran-2-yl)methyl)-1H-1,2,4-triazole, (2R-cis)-127000-90-252 % similar

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

Elsewhere

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