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Details

Stereochemistry ABSOLUTE
Molecular Formula C12H13F2N3O2.CH4O3S
Molecular Weight 365.353
Optical Activity ( - )
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 2-(2,4-Difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butane-2,3-diol methanesulfonate, (2R,3R)-

SMILES

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

InChI

InChIKey=RWPFLARVZWFRBO-DAIXLEOSSA-N
InChI=1S/C12H13F2N3O2.CH4O3S/c1-8(18)12(19,5-17-7-15-6-16-17)10-3-2-9(13)4-11(10)14;1-5(2,3)4/h2-4,6-8,18-19H,5H2,1H3;1H3,(H,2,3,4)/t8-,12-;/m1./s1

HIDE SMILES / InChI

Molecular Formula CH4O3S
Molecular Weight 96.106
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C12H13F2N3O2
Molecular Weight 269.2473
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 19:56:06 GMT 2023
Edited
by admin
on Sat Dec 16 19:56:06 GMT 2023
Record UNII
T9XSV4CR5Y
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
2-(2,4-Difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butane-2,3-diol methanesulfonate, (2R,3R)-
Systematic Name English
2,3-Butanediol, 2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-, (2R,3R)-, methanesulfonate (1:1)
Systematic Name English
(2R,3R)-2-(2,4-Difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butane-2,3-diol methanesulfonate
Systematic Name English
Code System Code Type Description
PUBCHEM
112500554
Created by admin on Sat Dec 16 19:56:06 GMT 2023 , Edited by admin on Sat Dec 16 19:56:06 GMT 2023
PRIMARY
CAS
1175536-50-1
Created by admin on Sat Dec 16 19:56:06 GMT 2023 , Edited by admin on Sat Dec 16 19:56:06 GMT 2023
PRIMARY
FDA UNII
T9XSV4CR5Y
Created by admin on Sat Dec 16 19:56:06 GMT 2023 , Edited by admin on Sat Dec 16 19:56:06 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE