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

Systemtic Name: (4-propanoylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: (4-propanoylphenyl) 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 [4-(1-oxopropyl)phenyl] ester IUPAC Name: (4-propanoylphenyl) 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 (4-propionylphenyl) ester Formula: C19H16N4O5S MolecularWeight: 412.41914

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)C1=CC=C(C=C1)OC(=O)C2=CC(=C(C=C2)SC3=NN=CN3C)[N+](=O)[O-]

Isomeric SMILES

CCC(=O)C1=CC=C(C=C1)OC(=O)C2=CC(=C(C=C2)SC3=NN=CN3C)[N+](=O)[O-]

InChI

InChI=1S/C19H16N4O5S/c1-3-16(24)12-4-7-14(8-5-12)28-18(25)13-6-9-17(15(10-13)23(26)27)29-19-21-20-11-22(19)2/h4-11H,3H2,1-2H3