For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

4-amino-3,5-dimethyl-1-(2-oxo-2-phenylethyl)-4H-1,2,4-triazol-1-ium 4-{(E)-[4-(dimethylamino)phenyl]diazenyl}benzenesulfonate

View entire compound with spectra: 2 NMR

4-amino-3,5-dimethyl-1-(2-oxo-2-phenylethyl)-4H-1,2,4-triazol-1-ium 4-{(E)-[4-(dimethylamino)phenyl]diazenyl}benzenesulfonate
SpectraBase Compound ID 9fX9T4lIj1e
InChI InChI=1S/C14H15N3O3S.C12H15N4O/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;1-9-14-15(10(2)16(9)13)8-12(17)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,18,19,20);3-7H,8,13H2,1-2H3/q;+1/p-1/b16-15+;
InChIKey CMYLCVQERMSUSX-GEEYTBSJSA-M
Mol Weight 535.62 g/mol
Molecular Formula C26H29N7O4S
Exact Mass 535.200174 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID HPbEl0uhJMc
Name 4-Amino-3,5-dimethyl-1-(2-oxo-2-phenylethyl)-4H-1,2,4-triazol-1-ium 4-{(E)-[4-(dimethylamino)phenyl]diazenyl}benzenesulfonate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 535.200173612 u
Formula C26H29N7O4S
InChI InChI=1S/C14H15N3O3S.C12H15N4O/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;1-9-14-15(10(2)16(9)13)8-12(17)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,18,19,20);3-7H,8,13H2,1-2H3/q;+1/p-1/b16-15+;
InChIKey CMYLCVQERMSUSX-GEEYTBSJSA-M
SMILES C1(S([O-])(=O)=O)=CC=C(\N=N\C=2C=CC(=CC2)N(C)C)C=C1.NN1C(=[N+](N=C1C)CC(=O)C=1C=CC=CC1)C