3-methyl-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide

Systemtic Name: 3-methyl-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide Openeye Name: N-[[4-allyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methyl-benzamide CAS Name: 3-methyl-N-[[5-[(4-nitrophenyl)methylthio]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide IUPAC Name: 3-methyl-N-[[5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide Traditional Name: N-[[4-allyl-5-[(4-nitrobenzyl)thio]-1,2,4-triazol-3-yl]methyl]-3-methyl-benzamide Formula: C21H21N5O3S MolecularWeight: 423.48814

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C(=O)NCC2=NN=C(N2CC=C)SCC3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=CC(=C1)C(=O)NCC2=NN=C(N2CC=C)SCC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H21N5O3S/c1-3-11-25-19(13-22-20(27)17-6-4-5-15(2)12-17)23-24-21(25)30-14-16-7-9-18(10-8-16)26(28)29/h3-10,12H,1,11,13-14H2,2H3,(H,22,27)