(2R)-4-(4-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-4-oxidanylidene-butanoate

Systemtic Name: (2R)-4-(4-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-4-oxidanylidene-butanoate Openeye Name: (2R)-2-(3-nitro-1,2,4-triazol-1-yl)-4-oxo-4-(p-tolyl)butanoate CAS Name: (2R)-4-(4-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-4-oxobutanoate IUPAC Name: (2R)-4-(4-methylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-4-oxobutanoate Traditional Name: (2R)-4-keto-2-(3-nitro-1,2,4-triazol-1-yl)-4-(p-tolyl)butyrate Formula: C13H11N4O5- MolecularWeight: 303.25024

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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)C[C@H](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)/p-1/t10-/m1/s1