chempirical

Deferasirox

C21H15N3O4CAS 201530-41-8373.37 g/mol

Open in Covalent MOL file
OHONNOHNOH
Carboxylic acidPhenol

Properties

Molecular formula
C21H15N3O4
Molar mass
373.37 g/mol
Exact mass
373.1063 Da
logP
3.71Crippen estimate
Polar surface area
108.5 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
4

Identifiers

CAS number
201530-41-8
SMILES
O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
InChIKey
BOFQWVMAQOTZIW-UHFFFAOYSA-N
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)

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Names and synonyms

8 names
  • Benzoic acid, 4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]-
  • 4-[3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid
  • ICL 670A
  • ICL 670
  • 4-[3,5-Bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid
  • Exjade
  • Asunra
  • Jadenu

Work with Deferasirox

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-(2,5-Dihydro-5-thioxo-1H-tetrazol-1-yl)benzoic acid23249-95-840 % similar 4-Benzoylbenzoic acid611-95-039 % similar Benzoic acid65-85-037 % similar Salicylic acid69-72-737 % similar [1,1′-Biphenyl]-4-carboxylic acid92-92-237 % similar 2-[(6-Hydroxy[1,1′-biphenyl]-3-yl)carbonyl]benzoic acid84627-04-337 % similar Terephthalic acid100-21-037 % similar 4-Hydroxybenzoic acid99-96-736 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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