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

Systemtic Name: 2-phenoxyethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: 2-phenoxyethyl 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-phenoxyethyl ester IUPAC Name: 2-phenoxyethyl 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-phenoxyethyl ester Formula: C18H16N4O5S MolecularWeight: 400.40844

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OCCOC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OCCOC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C18H16N4O5S/c1-21-12-19-20-18(21)28-16-8-7-13(11-15(16)22(24)25)17(23)27-10-9-26-14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3