[2-oxidanylidene-2-(prop-2-ynylamino)ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-(prop-2-ynylamino)ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: [2-oxo-2-(prop-2-ynylamino)ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate CAS Name: 4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitrobenzoic acid [2-oxo-2-(prop-2-ynylamino)ethyl] ester IUPAC Name: [2-oxo-2-(prop-2-ynylamino)ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate Traditional Name: 4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitro-benzoic acid [2-keto-2-(propargylamino)ethyl] ester Formula: C15H13N5O5S MolecularWeight: 375.35922

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OCC(=O)NCC#C)[N+](=O)[O-]

Isomeric SMILES

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OCC(=O)NCC#C)[N+](=O)[O-]

InChI

InChI=1S/C15H13N5O5S/c1-3-6-16-13(21)8-25-14(22)10-4-5-12(11(7-10)20(23)24)26-15-18-17-9-19(15)2/h1,4-5,7,9H,6,8H2,2H3,(H,16,21)