methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-benzoate

Systemtic Name: methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-benzoate Openeye Name: methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-benzoate CAS Name: 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)thio]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrobenzoate Traditional Name: 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)thio]-5-nitro-benzoic acid methyl ester Formula: C16H16N4O4S MolecularWeight: 360.38764

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])SC2=NN=C(N2C3CC3)C4CC4

Isomeric SMILES

COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])SC2=NN=C(N2C3CC3)C4CC4

InChI

InChI=1S/C16H16N4O4S/c1-24-15(21)12-8-11(20(22)23)6-7-13(12)25-16-18-17-14(9-2-3-9)19(16)10-4-5-10/h6-10H,2-5H2,1H3