(7-methyl-2-oxidanylidene-chromen-4-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate

Systemtic Name: (7-methyl-2-oxidanylidene-chromen-4-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: (7-methyl-2-oxo-chromen-4-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate CAS Name: 4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitrobenzoic acid (7-methyl-2-oxo-1-benzopyran-4-yl)methyl ester IUPAC Name: (7-methyl-2-oxochromen-4-yl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate Traditional Name: 4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitro-benzoic acid (2-keto-7-methyl-chromen-4-yl)methyl ester Formula: C21H16N4O6S MolecularWeight: 452.43994

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)C(=CC(=O)O2)COC(=O)C3=CC(=C(C=C3)SC4=NN=CN4C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC2=C(C=C1)C(=CC(=O)O2)COC(=O)C3=CC(=C(C=C3)SC4=NN=CN4C)[N+](=O)[O-]

InChI

InChI=1S/C21H16N4O6S/c1-12-3-5-15-14(9-19(26)31-17(15)7-12)10-30-20(27)13-4-6-18(16(8-13)25(28)29)32-21-23-22-11-24(21)2/h3-9,11H,10H2,1-2H3