1-[(3,4-dichlorophenyl)methyl]-5-methylsulfanyl-2-[(5-nitro-2-oxidanyl-phenyl)methyl]indazol-3-one hydrate

Systemtic Name: 1-[(3,4-dichlorophenyl)methyl]-5-methylsulfanyl-2-[(5-nitro-2-oxidanyl-phenyl)methyl]indazol-3-one hydrate Openeye Name: 1-[(3,4-dichlorophenyl)methyl]-2-[(2-hydroxy-5-nitro-phenyl)methyl]-5-methylsulfanyl-indazol-3-one hydrate CAS Name: 1-[(3,4-dichlorophenyl)methyl]-2-[(2-hydroxy-5-nitrophenyl)methyl]-5-(methylthio)-3-indazolone hydrate IUPAC Name: 1-[(3,4-dichlorophenyl)methyl]-2-[(2-hydroxy-5-nitrophenyl)methyl]-5-methylsulfanylindazol-3-one hydrate Traditional Name: 1-(3,4-dichlorobenzyl)-2-(2-hydroxy-5-nitro-benzyl)-5-(methylthio)indazolin-3-one hydrate Formula: C22H19Cl2N3O5S MolecularWeight: 508.37436

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC2=C(C=C1)N(N(C2=O)CC3=C(C=CC(=C3)[N+](=O)[O-])O)CC4=CC(=C(C=C4)Cl)Cl.O

Isomeric SMILES

CSC1=CC2=C(C=C1)N(N(C2=O)CC3=C(C=CC(=C3)[N+](=O)[O-])O)CC4=CC(=C(C=C4)Cl)Cl.O

InChI

InChI=1S/C22H17Cl2N3O4S.H2O/c1-32-16-4-6-20-17(10-16)22(29)26(12-14-9-15(27(30)31)3-7-21(14)28)25(20)11-13-2-5-18(23)19(24)8-13;/h2-10,28H,11-12H2,1H3;1H2