methyl 2-[[2-[(2-cyanophenyl)-phenyl-methyl]-5-pentyl-3-sulfanylidene-1,2,4-triazolidin-1-yl]-phenyl-methyl]benzoate

Systemtic Name: methyl 2-[[2-[(2-cyanophenyl)-phenyl-methyl]-5-pentyl-3-sulfanylidene-1,2,4-triazolidin-1-yl]-phenyl-methyl]benzoate Openeye Name: methyl 2-[[2-[(2-cyanophenyl)-phenyl-methyl]-5-pentyl-3-thioxo-1,2,4-triazolidin-1-yl]-phenyl-methyl]benzoate CAS Name: 2-[[2-[(2-cyanophenyl)-phenylmethyl]-5-pentyl-3-sulfanylidene-1,2,4-triazolidin-1-yl]-phenylmethyl]benzoic acid methyl ester IUPAC Name: methyl 2-[[2-[(2-cyanophenyl)-phenylmethyl]-5-pentyl-3-sulfanylidene-1,2,4-triazolidin-1-yl]-phenylmethyl]benzoate Traditional Name: 2-[[5-amyl-2-[(2-cyanophenyl)-phenyl-methyl]-3-thioxo-1,2,4-triazolidin-1-yl]-phenyl-methyl]benzoic acid methyl ester Formula: C36H36N4O2S MolecularWeight: 588.76164

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1NC(=S)N(N1C(C2=CC=CC=C2)C3=CC=CC=C3C(=O)OC)C(C4=CC=CC=C4)C5=CC=CC=C5C#N

Isomeric SMILES

CCCCCC1NC(=S)N(N1C(C2=CC=CC=C2)C3=CC=CC=C3C(=O)OC)C(C4=CC=CC=C4)C5=CC=CC=C5C#N

InChI

InChI=1S/C36H36N4O2S/c1-3-4-7-24-32-38-36(43)40(33(26-16-8-5-9-17-26)29-21-13-12-20-28(29)25-37)39(32)34(27-18-10-6-11-19-27)30-22-14-15-23-31(30)35(41)42-2/h5-6,8-23,32-34H,3-4,7,24H2,1-2H3,(H,38,43)