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

Systemtic Name: 4-[[4-azaniumyl-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: 4-[[4-azaniumyl-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 4-[[[4-ammonio-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]thio]methyl]benzoate IUPAC Name: 4-[[4-azaniumyl-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[(4-ammonio-5-p-phenetyl-1,2,4-triazol-3-yl)thio]methyl]benzoate Formula: C18H18N4O3S MolecularWeight: 370.42552

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)C2=NN=C(N2[NH3+])SCC3=CC=C(C=C3)C(=O)[O-]

Isomeric SMILES

CCOC1=CC=C(C=C1)C2=NN=C(N2[NH3+])SCC3=CC=C(C=C3)C(=O)[O-]

InChI

InChI=1S/C18H18N4O3S/c1-2-25-15-9-7-13(8-10-15)16-20-21-18(22(16)19)26-11-12-3-5-14(6-4-12)17(23)24/h3-10H,2,11,19H2,1H3,(H,23,24)