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

Systemtic Name: methyl 4-[2-(phenylmethyl)-3-sulfanylidene-1H-1,2,4-triazol-5-yl]benzoate Openeye Name: methyl 4-(2-benzyl-3-thioxo-1H-1,2,4-triazol-5-yl)benzoate CAS Name: 4-[2-(phenylmethyl)-3-sulfanylidene-1H-1,2,4-triazol-5-yl]benzoic acid methyl ester IUPAC Name: methyl 4-(2-benzyl-3-sulfanylidene-1H-1,2,4-triazol-5-yl)benzoate Traditional Name: 4-(2-benzyl-3-thioxo-1H-1,2,4-triazol-5-yl)benzoic acid methyl ester Formula: C17H15N3O2S MolecularWeight: 325.3849

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C2=NC(=S)N(N2)CC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C2=NC(=S)N(N2)CC3=CC=CC=C3

InChI

InChI=1S/C17H15N3O2S/c1-22-16(21)14-9-7-13(8-10-14)15-18-17(23)20(19-15)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,18,19,23)