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

Systemtic Name: methyl 3-[[4-azanyl-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: methyl 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 3-[[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Traditional Name: 3-[[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester Formula: C17H15BrN4O2S MolecularWeight: 419.2956

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)CSC2=NN=C(N2N)C3=CC=CC=C3Br

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)CSC2=NN=C(N2N)C3=CC=CC=C3Br

InChI

InChI=1S/C17H15BrN4O2S/c1-24-16(23)12-6-4-5-11(9-12)10-25-17-21-20-15(22(17)19)13-7-2-3-8-14(13)18/h2-9H,10,19H2,1H3