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

Systemtic Name: phenacyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: phenacyl 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 phenacyl ester IUPAC Name: phenacyl 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 phenacyl ester Formula: C18H14N4O5S MolecularWeight: 398.39256

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OCC(=O)C3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OCC(=O)C3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C18H14N4O5S/c1-21-11-19-20-18(21)28-16-8-7-13(9-14(16)22(25)26)17(24)27-10-15(23)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3