2-azanyl-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid

Systemtic Name: 2-azanyl-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid Openeye Name: 2-amino-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid CAS Name: 2-amino-3-[3-[[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]methyl]phenyl]propanoic acid IUPAC Name: 2-amino-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid Traditional Name: 2-amino-3-[3-[[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]methyl]phenyl]propionic acid Formula: C18H18N4O2S MolecularWeight: 354.42612

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=NC(=NN2)SCC3=CC=CC(=C3)CC(C(=O)O)N

Isomeric SMILES

C1=CC=C(C=C1)C2=NC(=NN2)SCC3=CC=CC(=C3)CC(C(=O)O)N

InChI

InChI=1S/C18H18N4O2S/c19-15(17(23)24)10-12-5-4-6-13(9-12)11-25-18-20-16(21-22-18)14-7-2-1-3-8-14/h1-9,15H,10-11,19H2,(H,23,24)(H,20,21,22)