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

Systemtic Name: N-[3-(3-methylphenoxy)propyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzamide Openeye Name: N-[3-(3-methylphenoxy)propyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzamide CAS Name: N-[3-(3-methylphenoxy)propyl]-4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitrobenzamide IUPAC Name: N-[3-(3-methylphenoxy)propyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide Traditional Name: N-[3-(3-methylphenoxy)propyl]-4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitro-benzamide Formula: C20H21N5O4S MolecularWeight: 427.47684

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCCCNC(=O)C2=CC(=C(C=C2)SC3=NN=CN3C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=CC=C1)OCCCNC(=O)C2=CC(=C(C=C2)SC3=NN=CN3C)[N+](=O)[O-]

InChI

InChI=1S/C20H21N5O4S/c1-14-5-3-6-16(11-14)29-10-4-9-21-19(26)15-7-8-18(17(12-15)25(27)28)30-20-23-22-13-24(20)2/h3,5-8,11-13H,4,9-10H2,1-2H3,(H,21,26)