1-((2-(2,4-Difluorophenyl)-3-methyloxiran-2-yl)methyl)-1H-1,2,4-triazole, (2R-cis)-

C₁₂H₁₁F₂N₃OCAS 127000-90-2251.24 g/mol

Open in Covalent MOL file

Aryl halide Epoxide Ether

Properties

Molecular formula: C₁₂H₁₁F₂N₃O
Molar mass: 251.24 g/mol
Exact mass: 251.0870 Da
logP: 1.87Crippen estimate
Polar surface area: 43.2 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3
Stereocentres: S, Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

127000-90-2

SMILES

C[C@H]1[C@](O1)(CN2C=NC=N2)C3=C(C=C(C=C3)F)F

InChIKey

QANJLSHZDUOBBP-QPUJVOFHSA-N

InChI

InChI=1S/C12H11F2N3O/c1-8-12(18-8,5-17-7-15-6-16-17)10-3-2-9(13)4-11(10)14/h2-4,6-8H,5H2,1H3/t8-,12+/m0/s1

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

Names and synonyms

1 names

1. 1-(((2R, 3S)-2-(2,4-Difluorophenyl)-3-methyloxiran-2-yl) methyl)-1H-1,2,4-triazole

Work with 1-((2-(2,4-Difluorophenyl)-3-methyloxiran-2-yl)methyl)-1H-1,2,4-triazole, (2R-cis)-

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

Fluconazole86386-73-462 % similar (2R,3R)-2-(2,4-Difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2,3-butanediol133775-25-462 % similar Voriconazole137234-62-957 % similar Alpha-(2,4-Difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol182230-43-957 % similar (±)-Voriconazole188416-29-757 % similar Fosfluconazole194798-83-955 % similar 2-(2,4-Difluorophenyl)-2,3-epoxy-1-(1H-1,2,4-triazol-1-yl)propane methanesulfonate salt86386-77-853 % similar 6-Chloro-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol188416-35-553 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-(((2R,3S)-2-(2,5-Difluorophenyl)-3-methyloxiran-2-yl)methyl)-1H-1,2,4-triazole241479-73-2

Elsewhere

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