methyl 3-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Systemtic Name: methyl 3-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: methyl 3-[[4-allyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 3-[[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Traditional Name: 3-[[[4-allyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester Formula: C20H18ClN3O2S MolecularWeight: 399.89382

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H18ClN3O2S/c1-3-11-24-18(15-7-9-17(21)10-8-15)22-23-20(24)27-13-14-5-4-6-16(12-14)19(25)26-2/h3-10,12H,1,11,13H2,2H3