[4-[(E)-(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2-methoxy-phenyl] benzoate

Systemtic Name: [4-[(E)-(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2-methoxy-phenyl] benzoate Openeye Name: [4-[(E)-(3-butyl-5-thioxo-1H-1,2,4-triazol-4-yl)iminomethyl]-2-methoxy-phenyl] benzoate CAS Name: benzoic acid [4-[(E)-(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2-methoxyphenyl] ester IUPAC Name: [4-[(E)-(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2-methoxyphenyl] benzoate Traditional Name: benzoic acid [4-[(E)-(3-butyl-5-thioxo-1H-1,2,4-triazol-4-yl)iminomethyl]-2-methoxy-phenyl] ester Formula: C21H22N4O3S MolecularWeight: 410.48938

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NNC(=S)N1N=CC2=CC(=C(C=C2)OC(=O)C3=CC=CC=C3)OC

Isomeric SMILES

CCCCC1=NNC(=S)N1/N=C/C2=CC(=C(C=C2)OC(=O)C3=CC=CC=C3)OC

InChI

InChI=1S/C21H22N4O3S/c1-3-4-10-19-23-24-21(29)25(19)22-14-15-11-12-17(18(13-15)27-2)28-20(26)16-8-6-5-7-9-16/h5-9,11-14H,3-4,10H2,1-2H3,(H,24,29)/b22-14+