4-(4-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-4-oxidanylidene-butanoic acid

Systemtic Name: 4-(4-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-4-oxidanylidene-butanoic acid Openeye Name: 2-(3-nitro-1,2,4-triazol-1-yl)-4-oxo-4-(p-tolyl)butanoic acid CAS Name: 4-(4-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-4-oxobutanoic acid IUPAC Name: 4-(4-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-4-oxobutanoic acid Traditional Name: 4-keto-2-(3-nitro-1,2,4-triazol-1-yl)-4-(p-tolyl)butyric acid Formula: C13H12N4O5 MolecularWeight: 304.25818

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)CC(C(=O)O)N2C=NC(=N2)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)CC(C(=O)O)N2C=NC(=N2)[N+](=O)[O-]

InChI

InChI=1S/C13H12N4O5/c1-8-2-4-9(5-3-8)11(18)6-10(12(19)20)16-7-14-13(15-16)17(21)22/h2-5,7,10H,6H2,1H3,(H,19,20)