4-[[4-azaniumyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Systemtic Name: 4-[[4-azaniumyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: 4-[[4-azaniumyl-5-(2-furyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 4-[[[4-ammonio-5-(2-furanyl)-1,2,4-triazol-3-yl]thio]methyl]benzoate IUPAC Name: 4-[[4-azaniumyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[[4-ammonio-5-(2-furyl)-1,2,4-triazol-3-yl]thio]methyl]benzoate Formula: C14H12N4O3S MolecularWeight: 316.33508

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Descriptors Computed from Structure

Canonical SMILES:

C1=COC(=C1)C2=NN=C(N2[NH3+])SCC3=CC=C(C=C3)C(=O)[O-]

Isomeric SMILES

C1=COC(=C1)C2=NN=C(N2[NH3+])SCC3=CC=C(C=C3)C(=O)[O-]

InChI

InChI=1S/C14H12N4O3S/c15-18-12(11-2-1-7-21-11)16-17-14(18)22-8-9-3-5-10(6-4-9)13(19)20/h1-7H,8,15H2,(H,19,20)