N-[3-methyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]-3-nitro-4-piperidin-1-yl-benzamide

Systemtic Name: N-[3-methyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]-3-nitro-4-piperidin-1-yl-benzamide Openeye Name: N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-nitro-4-(1-piperidyl)benzamide CAS Name: N-[3-methyl-5-(phenylmethylthio)-1,2,4-triazol-4-yl]-3-nitro-4-(1-piperidinyl)benzamide IUPAC Name: N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-nitro-4-piperidin-1-ylbenzamide Traditional Name: N-[3-(benzylthio)-5-methyl-1,2,4-triazol-4-yl]-3-nitro-4-piperidino-benzamide Formula: C22H24N6O3S MolecularWeight: 452.52936

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN=C(N1NC(=O)C2=CC(=C(C=C2)N3CCCCC3)[N+](=O)[O-])SCC4=CC=CC=C4

Isomeric SMILES

CC1=NN=C(N1NC(=O)C2=CC(=C(C=C2)N3CCCCC3)[N+](=O)[O-])SCC4=CC=CC=C4

InChI

InChI=1S/C22H24N6O3S/c1-16-23-24-22(32-15-17-8-4-2-5-9-17)27(16)25-21(29)18-10-11-19(20(14-18)28(30)31)26-12-6-3-7-13-26/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3,(H,25,29)