ethyl 4-[[5-(6-oxidanylidenecyclohexa-2,4-dien-1-ylidene)-4-prop-2-enyl-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Systemtic Name: ethyl 4-[[5-(6-oxidanylidenecyclohexa-2,4-dien-1-ylidene)-4-prop-2-enyl-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: ethyl 4-[[4-allyl-5-(6-oxocyclohexa-2,4-dien-1-ylidene)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 4-[[[5-(6-oxo-1-cyclohexa-2,4-dienylidene)-4-prop-2-enyl-1H-1,2,4-triazol-3-yl]thio]methyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[5-(6-oxocyclohexa-2,4-dien-1-ylidene)-4-prop-2-enyl-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[[4-allyl-5-(6-ketocyclohexa-2,4-dien-1-ylidene)-1H-1,2,4-triazol-3-yl]thio]methyl]benzoic acid ethyl ester Formula: C21H21N3O3S MolecularWeight: 395.47474

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)CSC2=NNC(=C3C=CC=CC3=O)N2CC=C

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)CSC2=NNC(=C3C=CC=CC3=O)N2CC=C

InChI

InChI=1S/C21H21N3O3S/c1-3-13-24-19(17-7-5-6-8-18(17)25)22-23-21(24)28-14-15-9-11-16(12-10-15)20(26)27-4-2/h3,5-12,22H,1,4,13-14H2,2H3