Deferasirox

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Systematic / IUPAC Name: 4-[3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid

ID: Reference3149

Other Names: 4-[3,5-Bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid;
4-[Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid;
Benzoic acid, 4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]-

Formula: C21H15N3O4

Class: Therapeutics/Prescription Drugs

Spectral Data

Deferasirox mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 2
No. of Spectra 119
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 10/22/2015 7:28:13 AM
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Identificators

InChI InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)
InChI Key BOFQWVMAQOTZIW-UHFFFAOYSA-N
Canonical SMILES C1=CC=C(C(=C1)C2=NN(C(=N2)C3=CC=CC=C3O)C4=CC=C(C=C4)C(=O)O)O
CAS 201530418
Splash
Other Names 4-[3,5-Bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid;
4-[Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid;
Benzoic acid, 4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]-

In Other Databases

KEGG D03669
ChemSpider 10770206
Wikipedia Deferasirox
DrugBank DB01609
ChEBI CHEBI:49005
HMDb HMDB15547