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

Systemtic Name: methyl 3-[[4-azanyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: methyl 3-[[4-amino-5-(1-naphthylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 3-[[[4-amino-5-(1-naphthalenylmethyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Traditional Name: 3-[[[4-amino-5-(1-naphthylmethyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester Formula: C22H20N4O2S MolecularWeight: 404.4848

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)CSC2=NN=C(N2N)CC3=CC=CC4=CC=CC=C43

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)CSC2=NN=C(N2N)CC3=CC=CC4=CC=CC=C43

InChI

InChI=1S/C22H20N4O2S/c1-28-21(27)18-10-4-6-15(12-18)14-29-22-25-24-20(26(22)23)13-17-9-5-8-16-7-2-3-11-19(16)17/h2-12H,13-14,23H2,1H3