ethyl 4-chloranyl-3-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoate

Systemtic Name: ethyl 4-chloranyl-3-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoate Openeye Name: ethyl 3-[[2-[(4-allyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-chloro-benzoate CAS Name: 4-chloro-3-[[1-oxo-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)thio]ethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-chloro-3-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate Traditional Name: 3-[[2-[(4-allyl-5-phenyl-1,2,4-triazol-3-yl)thio]acetyl]amino]-4-chloro-benzoic acid ethyl ester Formula: C22H21ClN4O3S MolecularWeight: 456.94514

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=C(C=C1)Cl)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1=CC(=C(C=C1)Cl)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CC=C3

InChI

InChI=1S/C22H21ClN4O3S/c1-3-12-27-20(15-8-6-5-7-9-15)25-26-22(27)31-14-19(28)24-18-13-16(10-11-17(18)23)21(29)30-4-2/h3,5-11,13H,1,4,12,14H2,2H3,(H,24,28)