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

Systemtic Name: (4-pyrazol-1-ylphenyl)methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: (4-pyrazol-1-ylphenyl)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-(1-pyrazolyl)phenyl]methyl ester IUPAC Name: (4-pyrazol-1-ylphenyl)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-pyrazol-1-ylbenzyl) ester Formula: C20H16N6O4S MolecularWeight: 436.44384

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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)N4C=CC=N4)[N+](=O)[O-]

Isomeric SMILES

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OCC3=CC=C(C=C3)N4C=CC=N4)[N+](=O)[O-]

InChI

InChI=1S/C20H16N6O4S/c1-24-13-21-23-20(24)31-18-8-5-15(11-17(18)26(28)29)19(27)30-12-14-3-6-16(7-4-14)25-10-2-9-22-25/h2-11,13H,12H2,1H3