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

Systemtic Name: N-[4-(cyanomethyl)phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzamide Openeye Name: N-[4-(cyanomethyl)phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzamide CAS Name: N-[4-(cyanomethyl)phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitrobenzamide IUPAC Name: N-[4-(cyanomethyl)phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide Traditional Name: N-[4-(cyanomethyl)phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitro-benzamide Formula: C18H14N6O3S MolecularWeight: 394.40716

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)NC3=CC=C(C=C3)CC#N)[N+](=O)[O-]

Isomeric SMILES

CN1C=NN=C1SC2=C(C=C(C=C2)C(=O)NC3=CC=C(C=C3)CC#N)[N+](=O)[O-]

InChI

InChI=1S/C18H14N6O3S/c1-23-11-20-22-18(23)28-16-7-4-13(10-15(16)24(26)27)17(25)21-14-5-2-12(3-6-14)8-9-19/h2-7,10-11H,8H2,1H3,(H,21,25)