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

Systemtic Name: 2-[[4-azanyl-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 2-[[4-amino-5-(isopropylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 2-[[[4-amino-5-[(propan-2-ylthio)methyl]-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 2-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 2-[[[4-amino-5-[(isopropylthio)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:

CC(C)SCC1=NN=C(N1N)SCC2=CC=CC=C2C(=O)O

Isomeric SMILES

CC(C)SCC1=NN=C(N1N)SCC2=CC=CC=C2C(=O)O

InChI

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