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

Systemtic Name: 4-[[4-azanyl-5-(propylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-amino-5-(propylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-amino-5-[(propylthio)methyl]-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-amino-5-(propylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-amino-5-[(propylthio)methyl]-1,2,4-triazol-3-yl]thio]methyl]benzoic acid Formula: C14H18N4O2S2 MolecularWeight: 338.44832

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Descriptors Computed from Structure

Canonical SMILES:

CCCSCC1=NN=C(N1N)SCC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

CCCSCC1=NN=C(N1N)SCC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C14H18N4O2S2/c1-2-7-21-9-12-16-17-14(18(12)15)22-8-10-3-5-11(6-4-10)13(19)20/h3-6H,2,7-9,15H2,1H3,(H,19,20)