2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyliminomethyl]-4-nitro-phenolate

Systemtic Name: 2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyliminomethyl]-4-nitro-phenolate Openeye Name: 2-[3-(4-isobutyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyliminomethyl]-4-nitro-phenolate CAS Name: 2-[3-[4-(2-methylpropyl)-5-(methylthio)-1,2,4-triazol-3-yl]propyliminomethyl]-4-nitrophenolate IUPAC Name: 2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyliminomethyl]-4-nitrophenolate Traditional Name: 2-[3-[4-isobutyl-5-(methylthio)-1,2,4-triazol-3-yl]propyliminomethyl]-4-nitro-phenolate Formula: C17H22N5O3S- MolecularWeight: 376.45328

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C(=NN=C1SC)CCCN=CC2=C(C=CC(=C2)[N+](=O)[O-])[O-]

Isomeric SMILES

CC(C)CN1C(=NN=C1SC)CCCN=CC2=C(C=CC(=C2)[N+](=O)[O-])[O-]

InChI

InChI=1S/C17H23N5O3S/c1-12(2)11-21-16(19-20-17(21)26-3)5-4-8-18-10-13-9-14(22(24)25)6-7-15(13)23/h6-7,9-10,12,23H,4-5,8,11H2,1-3H3/p-1