4-Pyrimidineethanol, 6-chloro-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-, hydrochloride (1:1)

C₁₆H₁₄Cl₂F₃N₅OCAS 188416-20-8420.22 g/mol

Open in Covalent MOL file

Alcohol Aryl halide

Properties

Molecular formula: C₁₆H₁₄Cl₂F₃N₅O
Molar mass: 420.22 g/mol
Exact mass: 419.0527 Da
logP: 3.25Crippen estimate
Polar surface area: 76.7 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 5

Hazards

Danger

H317 May cause an allergic skin reaction100% of notifiers
H318 Causes serious eye damage100% of notifiers
H360 May damage fertility or the unborn child100% of notifiers

Aggregated from 30 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P318, P321, P333+P317, P362+P364, P405, P501

Identifiers

CAS number

188416-20-8

SMILES

CC(c1ncnc(Cl)c1F)C(O)(Cn1cncn1)c1ccc(F)cc1F.Cl

InChIKey

ISUMRMYBGZGUMY-UHFFFAOYSA-N

InChI

InChI=1S/C16H13ClF3N5O.ClH/c1-9(14-13(20)15(17)23-7-22-14)16(26,5-25-8-21-6-24-25)11-3-2-10(18)4-12(11)19;/h2-4,6-9,26H,5H2,1H3;1H

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Names and synonyms

1 names

4-Pyrimidineethanol, 6-chloro-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-, monohydrochloride

Work with 4-Pyrimidineethanol, 6-chloro-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-, hydrochloride (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

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.

6-Chloro-α-(2,4-difluorophenyl)-5-fluoro-β-methyl-α-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol188416-35-5Free base

Similar compounds

Voriconazole137234-62-970 % similar Alpha-(2,4-Difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol182230-43-970 % similar (±)-Voriconazole188416-29-770 % similar (2R,3R)-2-(2,4-Difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2,3-butanediol133775-25-460 % similar (2R,3R)-2-(2,4-Difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butane-2,3-diol methanesulfonate1175536-50-152 % similar Efinaconazole164650-44-651 % similar Ravuconazole182760-06-151 % similar 1-((2-(2,4-Difluorophenyl)-3-methyloxiran-2-yl)methyl)-1H-1,2,4-triazole, (2R-cis)-127000-90-251 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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