tert-butyl 5-(5-butyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)-2-phenyl-benzoate

Systemtic Name: tert-butyl 5-(5-butyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)-2-phenyl-benzoate Openeye Name: tert-butyl 5-(5-butyl-3-thioxo-1H-1,2,4-triazol-2-yl)-2-phenyl-benzoate CAS Name: 5-(5-butyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)-2-phenylbenzoic acid tert-butyl ester IUPAC Name: tert-butyl 5-(5-butyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)-2-phenylbenzoate Traditional Name: 5-(5-butyl-3-thioxo-1H-1,2,4-triazol-2-yl)-2-phenyl-benzoic acid tert-butyl ester Formula: C23H27N3O2S MolecularWeight: 409.54438

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC(=S)N(N1)C2=CC(=C(C=C2)C3=CC=CC=C3)C(=O)OC(C)(C)C

Isomeric SMILES

CCCCC1=NC(=S)N(N1)C2=CC(=C(C=C2)C3=CC=CC=C3)C(=O)OC(C)(C)C

InChI

InChI=1S/C23H27N3O2S/c1-5-6-12-20-24-22(29)26(25-20)17-13-14-18(16-10-8-7-9-11-16)19(15-17)21(27)28-23(2,3)4/h7-11,13-15H,5-6,12H2,1-4H3,(H,24,25,29)