4-[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanoylamino]benzoate

Systemtic Name: 4-[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanoylamino]benzoate Openeye Name: 4-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate CAS Name: 4-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoate IUPAC Name: 4-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate Traditional Name: 4-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]acetyl]amino]benzoate Formula: C27H25N4O3S- MolecularWeight: 485.5774

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=CC=C(C=C4)C(=O)[O-]

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=CC=C(C=C4)C(=O)[O-]

InChI

InChI=1S/C27H26N4O3S/c1-27(2,3)20-13-9-18(10-14-20)24-29-30-26(31(24)22-7-5-4-6-8-22)35-17-23(32)28-21-15-11-19(12-16-21)25(33)34/h4-16H,17H2,1-3H3,(H,28,32)(H,33,34)/p-1