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

Systemtic Name: [2-(3-methylbutan-2-ylamino)-2-oxidanylidene-ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzoate Openeye Name: [2-(1,2-dimethylpropylamino)-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-(3-methylbutan-2-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(3-methylbutan-2-ylamino)-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-(1,2-dimethylpropylamino)-2-keto-ethyl] ester Formula: C17H21N5O5S MolecularWeight: 407.44414

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C)NC(=O)COC(=O)C1=CC(=C(C=C1)SC2=NN=CN2C)[N+](=O)[O-]

Isomeric SMILES

CC(C)C(C)NC(=O)COC(=O)C1=CC(=C(C=C1)SC2=NN=CN2C)[N+](=O)[O-]

InChI

InChI=1S/C17H21N5O5S/c1-10(2)11(3)19-15(23)8-27-16(24)12-5-6-14(13(7-12)22(25)26)28-17-20-18-9-21(17)4/h5-7,9-11H,8H2,1-4H3,(H,19,23)