3-(2,4-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanenitrile, (2S,3R)-

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C13H12F2N4O
Molecular Weight	278.2574
Optical Activity	( - )
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 3-(2,4-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanenitrile, (2S,3R)-

Structure Search

SMILES

C[C@@H](C#N)[C@](O)(CN1C=NC=N1)C2=C(F)C=C(F)C=C2

InChI

InChIKey=ZURMGBIMFHVPNC-TVQRCGJNSA-N

InChI=1S/C13H12F2N4O/c1-9(5-16)13(20,6-19-8-17-7-18-19)11-3-2-10(14)4-12(11)15/h2-4,7-9,20H,6H2,1H3/t9-,13+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C13H12F2N4O
Molecular Weight	278.2574
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 19:34:45 GMT 2023` Edited by `admin` on `Sat Dec 16 19:34:45 GMT 2023`
Record UNII	RW9C9R5JXT
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

3-(2,4-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanenitrile, (2S,3R)-

Systematic Name

English

Isavuconazole Impurity 4

Common Name

English

(αS,βR)-β-(2,4-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanenitrile

Systematic Name

English

1H-1,2,4-Triazole-1-butanenitrile, β-(2,4-difluorophenyl)-β-hydroxy-α-methyl-, (αS,βR)-

Systematic Name

English

1H-1,2,4-Triazole-1-butanenitrile, β-(2,4-difluorophenyl)-β-hydroxy-α-methyl-, [R-(R*,S*)]-

Systematic Name

English

(2S,3R)-3-(2,4-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanenitrile

Systematic Name

English

Code System Code Type Description

CAS

170862-36-9

Created by admin on Sat Dec 16 19:34:45 GMT 2023 , Edited by admin on Sat Dec 16 19:34:45 GMT 2023

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PUBCHEM

9860445

Created by admin on Sat Dec 16 19:34:45 GMT 2023 , Edited by admin on Sat Dec 16 19:34:45 GMT 2023

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FDA UNII

RW9C9R5JXT

Created by admin on Sat Dec 16 19:34:45 GMT 2023 , Edited by admin on Sat Dec 16 19:34:45 GMT 2023

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