4-[3-[[4-azanyl-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoate

Systemtic Name: 4-[3-[[4-azanyl-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoate Openeye Name: 4-[3-[[4-amino-5-(isopropylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoate CAS Name: 4-[3-[[4-amino-5-[(propan-2-ylthio)methyl]-1,2,4-triazol-3-yl]thio]propoxy]benzoate IUPAC Name: 4-[3-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzoate Traditional Name: 4-[3-[[4-amino-5-[(isopropylthio)methyl]-1,2,4-triazol-3-yl]thio]propoxy]benzoate Formula: C16H21N4O3S2- MolecularWeight: 381.49294

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)SCC1=NN=C(N1N)SCCCOC2=CC=C(C=C2)C(=O)[O-]

Isomeric SMILES

CC(C)SCC1=NN=C(N1N)SCCCOC2=CC=C(C=C2)C(=O)[O-]

InChI

InChI=1S/C16H22N4O3S2/c1-11(2)25-10-14-18-19-16(20(14)17)24-9-3-8-23-13-6-4-12(5-7-13)15(21)22/h4-7,11H,3,8-10,17H2,1-2H3,(H,21,22)/p-1