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

Systemtic Name: (4-cyanophenyl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: (4-cyanophenyl)methyl 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-cyanophenyl)methyl ester IUPAC Name: (4-cyanophenyl)methyl 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-cyanobenzyl) ester Formula: C18H13N5O4S MolecularWeight: 395.39192

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OCC3=CC=C(C=C3)C#N)[N+](=O)[O-]

Isomeric SMILES

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OCC3=CC=C(C=C3)C#N)[N+](=O)[O-]

InChI

InChI=1S/C18H13N5O4S/c1-22-11-20-21-18(22)28-16-7-6-14(8-15(16)23(25)26)17(24)27-10-13-4-2-12(9-19)3-5-13/h2-8,11H,10H2,1H3