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

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 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-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 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-(azepan-1-yl)-2-keto-ethyl] ester Formula: C18H21N5O5S MolecularWeight: 419.45484

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OCC(=O)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)OCC(=O)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C18H21N5O5S/c1-21-12-19-20-18(21)29-15-7-6-13(10-14(15)23(26)27)17(25)28-11-16(24)22-8-4-2-3-5-9-22/h6-7,10,12H,2-5,8-9,11H2,1H3