3-(2,5-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanethioamide sulfate, (2R,3R)-

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C13H14F2N4OS.H2O4S
Molecular Weight	410.417
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 3-(2,5-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanethioamide sulfate, (2R,3R)-

Structure Search

SMILES

OS(O)(=O)=O.C[C@@H](C(N)=S)[C@](O)(CN1C=NC=N1)C2=CC(F)=CC=C2F

InChI

InChIKey=XGRIDCNJIYGKHE-CPBFHQHQSA-N

InChI=1S/C13H14F2N4OS.H2O4S/c1-8(12(16)21)13(20,5-19-7-17-6-18-19)10-4-9(14)2-3-11(10)15;1-5(2,3)4/h2-4,6-8,20H,5H2,1H3,(H2,16,21);(H2,1,2,3,4)/t8-,13+;/m0./s1

HIDE SMILES / InChI

Molecular Formula	H2O4S
Molecular Weight	98.078
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C13H14F2N4OS
Molecular Weight	312.338
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 `Wed Apr 02 19:13:48 GMT 2025` Edited by `admin` on `Wed Apr 02 19:13:48 GMT 2025`
Record UNII	ALM68DA2K4
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

3-(2,5-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanethioamide sulfate, (2R,3R)-

Systematic Name

English

(2R,3R)-3-(2,5-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)thiobutyramide sulfate

Preferred Name

English

1H-1,2,4-Triazole-1-butanethioamide, ?-(2,5-difluorophenyl)-?-hydroxy-?-methyl-, (?R,?R)-, sulfate

Systematic Name

English

Code System Code Type Description

PUBCHEM

53375464

Created by admin on Wed Apr 02 19:13:48 GMT 2025 , Edited by admin on Wed Apr 02 19:13:48 GMT 2025

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FDA UNII

ALM68DA2K4

Created by admin on Wed Apr 02 19:13:48 GMT 2025 , Edited by admin on Wed Apr 02 19:13:48 GMT 2025

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CAS

1286730-01-5

Created by admin on Wed Apr 02 19:13:48 GMT 2025 , Edited by admin on Wed Apr 02 19:13:48 GMT 2025

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Related Record Type Details


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3-(2,5-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanethioamide, (2R,3R)-

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