3-[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]-5-nitro-benzoic acid

Systemtic Name: 3-[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]-5-nitro-benzoic acid Openeye Name: 3-[[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-nitro-benzoic acid CAS Name: 3-[[2-[[4-methyl-5-(2-pyrazinyl)-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]-5-nitrobenzoic acid IUPAC Name: 3-[[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-nitrobenzoic acid Traditional Name: 3-[[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)thio]acetyl]amino]-5-nitro-benzoic acid Formula: C16H13N7O5S MolecularWeight: 415.38332

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN=C1SCC(=O)NC2=CC(=CC(=C2)C(=O)O)[N+](=O)[O-])C3=NC=CN=C3

Isomeric SMILES

CN1C(=NN=C1SCC(=O)NC2=CC(=CC(=C2)C(=O)O)[N+](=O)[O-])C3=NC=CN=C3

InChI

InChI=1S/C16H13N7O5S/c1-22-14(12-7-17-2-3-18-12)20-21-16(22)29-8-13(24)19-10-4-9(15(25)26)5-11(6-10)23(27)28/h2-7H,8H2,1H3,(H,19,24)(H,25,26)