2-(2,4-Difluorophenyl)-2,3-epoxy-1-(1H-1,2,4-triazol-1-yl)propane methanesulfonate salt

C₁₂H₁₃F₂N₃O₄SCAS 86386-77-8333.31 g/mol

Open in Covalent MOL file

Aryl halide Epoxide Ether Sulfonic acid

Properties

Molecular formula: C₁₂H₁₃F₂N₃O₄S
Molar mass: 333.31 g/mol
Exact mass: 333.0595 Da
Melting point: 192–194 °C
logP: 0.99Crippen estimate
Polar surface area: 97.6 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

86386-77-8

SMILES

CS(=O)(=O)O.Fc1ccc(C2(Cn3cncn3)CO2)c(F)c1

InChIKey

NJBRNNOGZPVNNR-UHFFFAOYSA-N

InChI

InChI=1S/C11H9F2N3O.CH4O3S/c12-8-1-2-9(10(13)3-8)11(5-17-11)4-16-7-14-6-15-16;1-5(2,3)4/h1-3,6-7H,4-5H2;1H3,(H,2,3,4)

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

Names and synonyms

2 names

1H-1,2,4-Triazole, 1-[[2-(2,4-difluorophenyl)-2-oxiranyl]methyl]-, methanesulfonate (1:1)
1H-1,2,4-Triazole, 1-[[2-(2,4-difluorophenyl)oxiranyl]methyl]-, monomethanesulfonate

Work with 2-(2,4-Difluorophenyl)-2,3-epoxy-1-(1H-1,2,4-triazol-1-yl)propane methanesulfonate salt

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Methanesulfonic acid75-75-2Free acid Dihydroergotamine mesylate6190-39-2Salt Doxazosin mesylate77883-43-3Salt Deferoxamine mesylate138-14-7Salt Benztropine mesylate132-17-2Salt Tricaine methanesulfonate886-86-2Salt Bromocriptine mesylate22260-51-1Salt Almitrine bismesylate29608-49-9Salt Gabexate mesilate56974-61-9Salt Imatinib mesylate220127-57-1Salt Phentolamine methanesulfonate65-28-1Salt Nafamostat mesylate82956-11-4Salt

Similar compounds

Fosfluconazole194798-83-960 % similar Fluconazole86386-73-455 % similar 2,5-Anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol149809-43-853 % similar 1-((2-(2,4-Difluorophenyl)-3-methyloxiran-2-yl)methyl)-1H-1,2,4-triazole, (2R-cis)-127000-90-253 % similar 2,5-Anhydro-4-[[[(4-chlorophenyl)sulfonyl]oxy]methyl]-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol175712-02-451 % similar (2R,3R)-2-(2,4-Difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2,3-butanediol133775-25-451 % similar 1-(((2R,3S)-2-(2,5-Difluorophenyl)-3-methyloxiran-2-yl)methyl)-1H-1,2,4-triazole241479-73-246 % similar Voriconazole137234-62-946 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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