3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]-5-nitro-benzoate

Systemtic Name: 3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]-5-nitro-benzoate Openeye Name: 3-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-nitro-benzoate CAS Name: 3-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)thio]-1-oxoethyl]amino]-5-nitrobenzoate IUPAC Name: 3-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-nitrobenzoate Traditional Name: 3-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)thio]acetyl]amino]-5-nitro-benzoate Formula: C12H10N5O5S- MolecularWeight: 336.3033

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NN1)SCC(=O)NC2=CC(=CC(=C2)C(=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC1=NC(=NN1)SCC(=O)NC2=CC(=CC(=C2)C(=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C12H11N5O5S/c1-6-13-12(16-15-6)23-5-10(18)14-8-2-7(11(19)20)3-9(4-8)17(21)22/h2-4H,5H2,1H3,(H,14,18)(H,19,20)(H,13,15,16)/p-1