2-[[5-(3,5-dinitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanoic acid

Systemtic Name: 2-[[5-(3,5-dinitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanoic acid Openeye Name: 2-[[5-(3,5-dinitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid CAS Name: 2-[[5-(3,5-dinitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]acetic acid IUPAC Name: 2-[[5-(3,5-dinitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid Traditional Name: 2-[[5-(3,5-dinitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]acetic acid Formula: C16H11N5O6S MolecularWeight: 401.35344

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C16H11N5O6S/c22-14(23)9-28-16-18-17-15(19(16)11-4-2-1-3-5-11)10-6-12(20(24)25)8-13(7-10)21(26)27/h1-8H,9H2,(H,22,23)