2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)but-2-enoic acid

Systemtic Name: 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)but-2-enoic acid Openeye Name: 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)but-2-enoic acid CAS Name: 2-[(5-methyl-1H-1,2,4-triazol-3-yl)thio]-3-(4-nitrophenyl)-2-butenoic acid IUPAC Name: 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)but-2-enoic acid Traditional Name: 2-[(5-methyl-1H-1,2,4-triazol-3-yl)thio]-3-(4-nitrophenyl)but-2-enoic acid Formula: C13H12N4O4S MolecularWeight: 320.32378

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NN1)SC(=C(C)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)O

Isomeric SMILES

CC1=NC(=NN1)SC(=C(C)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C13H12N4O4S/c1-7(9-3-5-10(6-4-9)17(20)21)11(12(18)19)22-13-14-8(2)15-16-13/h3-6H,1-2H3,(H,18,19)(H,14,15,16)