N-[2-(azepan-1-yl)phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzamide

Systemtic Name: N-[2-(azepan-1-yl)phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzamide Openeye Name: N-[2-(azepan-1-yl)phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzamide CAS Name: N-[2-(1-azepanyl)phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitrobenzamide IUPAC Name: N-[2-(azepan-1-yl)phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide Traditional Name: N-[2-(azepan-1-yl)phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitro-benzamide Formula: C22H24N6O3S MolecularWeight: 452.52936

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)NC3=CC=CC=C3N4CCCCCC4)[N+](=O)[O-]

Isomeric SMILES

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)NC3=CC=CC=C3N4CCCCCC4)[N+](=O)[O-]

InChI

InChI=1S/C22H24N6O3S/c1-26-15-23-25-22(26)32-20-11-10-16(14-19(20)28(30)31)21(29)24-17-8-4-5-9-18(17)27-12-6-2-3-7-13-27/h4-5,8-11,14-15H,2-3,6-7,12-13H2,1H3,(H,24,29)