1-(azepan-1-yl)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

Systemtic Name: 1-(azepan-1-yl)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone Openeye Name: 2-[[4-allyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(azepan-1-yl)ethanone CAS Name: 1-(1-azepanyl)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]ethanone IUPAC Name: 1-(azepan-1-yl)-2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone Traditional Name: 2-[[4-allyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]thio]-1-(azepan-1-yl)ethanone Formula: C19H23N5O3S MolecularWeight: 401.48262

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Descriptors Computed from Structure

Canonical SMILES:

C=CCN1C(=NN=C1SCC(=O)N2CCCCCC2)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

C=CCN1C(=NN=C1SCC(=O)N2CCCCCC2)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C19H23N5O3S/c1-2-11-23-18(15-7-9-16(10-8-15)24(26)27)20-21-19(23)28-14-17(25)22-12-5-3-4-6-13-22/h2,7-10H,1,3-6,11-14H2