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

Systemtic Name: methyl 2-[[5-butyl-2-[(2-cyanophenyl)-phenyl-methyl]-3-sulfanylidene-1,2,4-triazolidin-1-yl]-phenyl-methyl]benzoate Openeye Name: methyl 2-[[5-butyl-2-[(2-cyanophenyl)-phenyl-methyl]-3-thioxo-1,2,4-triazolidin-1-yl]-phenyl-methyl]benzoate CAS Name: 2-[[5-butyl-2-[(2-cyanophenyl)-phenylmethyl]-3-sulfanylidene-1,2,4-triazolidin-1-yl]-phenylmethyl]benzoic acid methyl ester IUPAC Name: methyl 2-[[5-butyl-2-[(2-cyanophenyl)-phenylmethyl]-3-sulfanylidene-1,2,4-triazolidin-1-yl]-phenylmethyl]benzoate Traditional Name: 2-[[5-butyl-2-[(2-cyanophenyl)-phenyl-methyl]-3-thioxo-1,2,4-triazolidin-1-yl]-phenyl-methyl]benzoic acid methyl ester Formula: C35H34N4O2S MolecularWeight: 574.73506

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1NC(=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

CCCCC1NC(=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/C35H34N4O2S/c1-3-4-23-31-37-35(42)39(32(25-15-7-5-8-16-25)28-20-12-11-19-27(28)24-36)38(31)33(26-17-9-6-10-18-26)29-21-13-14-22-30(29)34(40)41-2/h5-22,31-33H,3-4,23H2,1-2H3,(H,37,42)