methyl 5-nitro-6-[(5-oxidanylidene-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate

Systemtic Name: methyl 5-nitro-6-[(5-oxidanylidene-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate Openeye Name: methyl 6-[(4-allyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-pyridine-3-carboxylate CAS Name: 5-nitro-6-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)thio]-3-pyridinecarboxylic acid methyl ester IUPAC Name: methyl 5-nitro-6-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylate Traditional Name: 6-[(4-allyl-5-keto-1H-1,2,4-triazol-3-yl)thio]-5-nitro-nicotinic acid methyl ester Formula: C12H11N5O5S MolecularWeight: 337.31124

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(N=C1)SC2=NNC(=O)N2CC=C)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=C(N=C1)SC2=NNC(=O)N2CC=C)[N+](=O)[O-]

InChI

InChI=1S/C12H11N5O5S/c1-3-4-16-11(19)14-15-12(16)23-9-8(17(20)21)5-7(6-13-9)10(18)22-2/h3,5-6H,1,4H2,2H3,(H,14,19)