4-[[5-(3-azanyl-3-oxidanylidene-propyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitro-benzamide

Systemtic Name: 4-[[5-(3-azanyl-3-oxidanylidene-propyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitro-benzamide Openeye Name: 4-[[5-(3-amino-3-oxo-propyl)-4-isobutyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitro-benzamide CAS Name: 4-[[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]thio]methyl]-3-nitrobenzamide IUPAC Name: 4-[[5-(3-amino-3-oxopropyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide Traditional Name: 4-[[[5-(3-amino-3-keto-propyl)-4-isobutyl-1,2,4-triazol-3-yl]thio]methyl]-3-nitro-benzamide Formula: C17H22N6O4S MolecularWeight: 406.45938

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C(=NN=C1SCC2=C(C=C(C=C2)C(=O)N)[N+](=O)[O-])CCC(=O)N

Isomeric SMILES

CC(C)CN1C(=NN=C1SCC2=C(C=C(C=C2)C(=O)N)[N+](=O)[O-])CCC(=O)N

InChI

InChI=1S/C17H22N6O4S/c1-10(2)8-22-15(6-5-14(18)24)20-21-17(22)28-9-12-4-3-11(16(19)25)7-13(12)23(26)27/h3-4,7,10H,5-6,8-9H2,1-2H3,(H2,18,24)(H2,19,25)