methyl 4-[5-(2-oxidanylidene-2-phenylazanyl-ethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]benzoate

Systemtic Name: methyl 4-[5-(2-oxidanylidene-2-phenylazanyl-ethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]benzoate Openeye Name: methyl 4-[4-allyl-5-(2-anilino-2-oxo-ethyl)sulfanyl-1,2,4-triazol-3-yl]benzoate CAS Name: 4-[5-[(2-anilino-2-oxoethyl)thio]-4-prop-2-enyl-1,2,4-triazol-3-yl]benzoic acid methyl ester IUPAC Name: methyl 4-[5-(2-anilino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]benzoate Traditional Name: 4-[4-allyl-5-[(2-anilino-2-keto-ethyl)thio]-1,2,4-triazol-3-yl]benzoic acid methyl ester Formula: C21H20N4O3S MolecularWeight: 408.4735

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C2=NN=C(N2CC=C)SCC(=O)NC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C2=NN=C(N2CC=C)SCC(=O)NC3=CC=CC=C3

InChI

InChI=1S/C21H20N4O3S/c1-3-13-25-19(15-9-11-16(12-10-15)20(27)28-2)23-24-21(25)29-14-18(26)22-17-7-5-4-6-8-17/h3-12H,1,13-14H2,2H3,(H,22,26)