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

Systemtic Name: 4-[[4-azanyl-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-amino-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-amino-5-[(ethylthio)methyl]-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-amino-5-(ethylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-amino-5-[(ethylthio)methyl]-1,2,4-triazol-3-yl]thio]methyl]benzoic acid Formula: C13H16N4O2S2 MolecularWeight: 324.42174

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Descriptors Computed from Structure

Canonical SMILES:

CCSCC1=NN=C(N1N)SCC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

CCSCC1=NN=C(N1N)SCC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C13H16N4O2S2/c1-2-20-8-11-15-16-13(17(11)14)21-7-9-3-5-10(6-4-9)12(18)19/h3-6H,2,7-8,14H2,1H3,(H,18,19)