methyl 4-[[4-azanyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Systemtic Name: methyl 4-[[4-azanyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: methyl 4-[[4-amino-5-(o-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 4-[[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[[4-amino-5-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester Formula: C18H18N4O2S MolecularWeight: 354.42612

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C2=NN=C(N2N)SCC3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

CC1=CC=CC=C1C2=NN=C(N2N)SCC3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C18H18N4O2S/c1-12-5-3-4-6-15(12)16-20-21-18(22(16)19)25-11-13-7-9-14(10-8-13)17(23)24-2/h3-10H,11,19H2,1-2H3