S-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl] 2,4-dimethylbenzenecarbothioate

Systemtic Name: S-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl] 2,4-dimethylbenzenecarbothioate Openeye Name: S-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl] 2,4-dimethylbenzenecarbothioate CAS Name: 2,4-dimethylbenzenecarbothioic acid S-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl] ester IUPAC Name: S-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl] 2,4-dimethylbenzenecarbothioate Traditional Name: 2,4-dimethylthiobenzoic acid S-[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl] ester Formula: C27H27N3OS MolecularWeight: 441.58778

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C(=O)SC2=NN=C(N2C3=CC=CC=C3)C4=CC=C(C=C4)C(C)(C)C)C

Isomeric SMILES

CC1=CC(=C(C=C1)C(=O)SC2=NN=C(N2C3=CC=CC=C3)C4=CC=C(C=C4)C(C)(C)C)C

InChI

InChI=1S/C27H27N3OS/c1-18-11-16-23(19(2)17-18)25(31)32-26-29-28-24(30(26)22-9-7-6-8-10-22)20-12-14-21(15-13-20)27(3,4)5/h6-17H,1-5H3