3-[[5-(aminomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-benzoic acid

Systemtic Name: 3-[[5-(aminomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-benzoic acid Openeye Name: 3-[[5-(aminomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-benzoic acid CAS Name: 3-[[5-(aminomethyl)-4-phenyl-1,2,4-triazol-3-yl]thio]-4-methylbenzoic acid IUPAC Name: 3-[[5-(aminomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-4-methylbenzoic acid Traditional Name: 3-[[5-(aminomethyl)-4-phenyl-1,2,4-triazol-3-yl]thio]-4-methyl-benzoic acid Formula: C17H16N4O2S MolecularWeight: 340.39954

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)O)SC2=NN=C(N2C3=CC=CC=C3)CN

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)O)SC2=NN=C(N2C3=CC=CC=C3)CN

InChI

InChI=1S/C17H16N4O2S/c1-11-7-8-12(16(22)23)9-14(11)24-17-20-19-15(10-18)21(17)13-5-3-2-4-6-13/h2-9H,10,18H2,1H3,(H,22,23)