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2D Structure
Also known as:
Molecular Formula
C21H15N3O4
Molecular Weight
373.4  g/mol
InChI Key
FMSOAWSKCWYLBB-VBGLAJCLSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-[(3Z,5E)-3,5-bis(6-oxocyclohexa-2,4-dien-1-ylidene)-1,2,4-triazolidin-1-yl]benzoic acid
2.1.2 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/h1-12,22-23H,(H,27,28)/b19-15-,20-16+
2.1.3 InChI Key
FMSOAWSKCWYLBB-VBGLAJCLSA-N
2.1.4 Canonical SMILES
C1=CC(=C2NC(=C3C=CC=CC3=O)N(N2)C4=CC=C(C=C4)C(=O)O)C(=O)C=C1
2.1.5 Isomeric SMILES
C1=C/C(=C/2\N/C(=C\3/C=CC=CC3=O)/N(N2)C4=CC=C(C=C4)C(=O)O)/C(=O)C=C1
2.2 Create Date
2005-08-09
3 Chemical and Physical Properties
Molecular Weight 373.4 g/mol
Molecular Formula C21H15N3O4
XLogP33.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass373.10625597 g/mol
Monoisotopic Mass373.10625597 g/mol
Topological Polar Surface Area98.7 A^2
Heavy Atom Count28
Formal Charge0
Complexity912
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Drug and Medication Information
4.1 Drug Information
1 of 2  
Drug NameExjade
PubMed HealthDeferasirox (By mouth)
Drug ClassesHeavy Metal Chelator
Drug LabelExjade(deferasirox) is an iron chelating agent. Exjade tablets for oral suspension contain 125mg, 250mg, or 500mg deferasirox. Deferasirox is designated chemically as 4-[3,5-Bis (2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]-benzoic acid and its st...
Active IngredientDeferasirox
Dosage FormTablet, for suspension
RouteOral
Strength250mg; 125mg; 500mg
Market StatusPrescription
CompanyNovartis

2 of 2  
Drug NameExjade
PubMed HealthDeferasirox (By mouth)
Drug ClassesHeavy Metal Chelator
Drug LabelExjade(deferasirox) is an iron chelating agent. Exjade tablets for oral suspension contain 125mg, 250mg, or 500mg deferasirox. Deferasirox is designated chemically as 4-[3,5-Bis (2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]-benzoic acid and its st...
Active IngredientDeferasirox
Dosage FormTablet, for suspension
RouteOral
Strength250mg; 125mg; 500mg
Market StatusPrescription
CompanyNovartis