2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanoic acid

Systemtic Name: 2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanoic acid Openeye Name: 2-[[4-allyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid CAS Name: 2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]acetic acid IUPAC Name: 2-[[5-(3-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid Traditional Name: 2-[[4-allyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]thio]acetic acid Formula: C13H12N4O4S MolecularWeight: 320.32378

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C=CCN1C(=NN=C1SCC(=O)O)C2=CC(=CC=C2)[N+](=O)[O-]

Isomeric SMILES

C=CCN1C(=NN=C1SCC(=O)O)C2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C13H12N4O4S/c1-2-6-16-12(14-15-13(16)22-8-11(18)19)9-4-3-5-10(7-9)17(20)21/h2-5,7H,1,6,8H2,(H,18,19)