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Reference substances

Reference substances

IUPAC name:
3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol hydrochloride (1:1)

Inventory

CAS number:
188416-20-8
Synonyms
Names:
(2R,3S/2S,3R)-3-(4-Chloro-5-Fluoropyrimidin-6-yl)-2-(2,4-Difluorophenyl)-1-(1H-1,2,4-Triazol 1-yl) Butan-2-ol Hydrochloride
Identifier:
IUPAC name
3-(6-chloro-5-fluoro-4-pyrimidinyl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol hydrochloride (1:1)
Identifier:
other: Molecular formula
C16 H13 Cl F3 N5 O . Cl H
Identifier:
other: InChl
InChI=1/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
3-(6-chloro-5-fluoro-4-pyrimidinyl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol hydrochloride (1:1)

Molecular and structural information

Molecular formula:
C16H14Cl2F3N5O
Molecular weight:
ca. 420.22
SMILES notation:
CC(c1c(c(ncn1)Cl)F)C(Cn2cncn2)(c3ccc(cc3F)F)O.Cl
InChl:
InChI=1/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
Structural formula:
Chemical structure

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