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

Systemtic Name: 3-[[5-(3-azanyl-3-oxidanylidene-propyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[5-(3-amino-3-oxo-propyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 3-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[5-(3-amino-3-keto-propyl)-4-ethyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid Formula: C15H18N4O3S MolecularWeight: 334.39342

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN=C1SCC2=CC=CC(=C2)C(=O)O)CCC(=O)N

Isomeric SMILES

CCN1C(=NN=C1SCC2=CC=CC(=C2)C(=O)O)CCC(=O)N

InChI

InChI=1S/C15H18N4O3S/c1-2-19-13(7-6-12(16)20)17-18-15(19)23-9-10-4-3-5-11(8-10)14(21)22/h3-5,8H,2,6-7,9H2,1H3,(H2,16,20)(H,21,22)