methyl 2-[(3-hexyl-5-sulfanylidene-1H-1,2,4-triazol-2-yl)-phenyl-methyl]benzoate

Systemtic Name: methyl 2-[(3-hexyl-5-sulfanylidene-1H-1,2,4-triazol-2-yl)-phenyl-methyl]benzoate Openeye Name: methyl 2-[(3-hexyl-5-thioxo-1H-1,2,4-triazol-2-yl)-phenyl-methyl]benzoate CAS Name: 2-[(3-hexyl-5-sulfanylidene-1H-1,2,4-triazol-2-yl)-phenylmethyl]benzoic acid methyl ester IUPAC Name: methyl 2-[(3-hexyl-5-sulfanylidene-1H-1,2,4-triazol-2-yl)-phenylmethyl]benzoate Traditional Name: 2-[(3-hexyl-5-thioxo-1H-1,2,4-triazol-2-yl)-phenyl-methyl]benzoic acid methyl ester Formula: C23H27N3O2S MolecularWeight: 409.54438

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=NC(=S)NN1C(C2=CC=CC=C2)C3=CC=CC=C3C(=O)OC

Isomeric SMILES

CCCCCCC1=NC(=S)NN1C(C2=CC=CC=C2)C3=CC=CC=C3C(=O)OC

InChI

InChI=1S/C23H27N3O2S/c1-3-4-5-9-16-20-24-23(29)25-26(20)21(17-12-7-6-8-13-17)18-14-10-11-15-19(18)22(27)28-2/h6-8,10-15,21H,3-5,9,16H2,1-2H3,(H,25,29)