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

Systemtic Name: N-(4-butylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzamide Openeye Name: N-(4-butylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzamide CAS Name: N-(4-butylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitrobenzamide IUPAC Name: N-(4-butylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide Traditional Name: N-(4-butylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitro-benzamide Formula: C20H21N5O3S MolecularWeight: 411.47744

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2)SC3=NN=CN3C)[N+](=O)[O-]

Isomeric SMILES

CCCCC1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2)SC3=NN=CN3C)[N+](=O)[O-]

InChI

InChI=1S/C20H21N5O3S/c1-3-4-5-14-6-9-16(10-7-14)22-19(26)15-8-11-18(17(12-15)25(27)28)29-20-23-21-13-24(20)2/h6-13H,3-5H2,1-2H3,(H,22,26)