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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CC2=NN=C(N2N)SCC3=CC=CC(=C3)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)CC2=NN=C(N2N)SCC3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C18H18N4O2S/c1-12-5-7-13(8-6-12)10-16-20-21-18(22(16)19)25-11-14-3-2-4-15(9-14)17(23)24/h2-9H,10-11,19H2,1H3,(H,23,24)