(2,6-dimethylcyclohexyl) 2-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]ethanoate

Systemtic Name: (2,6-dimethylcyclohexyl) 2-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]ethanoate Openeye Name: (2,6-dimethylcyclohexyl) 2-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate CAS Name: 2-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid (2,6-dimethylcyclohexyl) ester IUPAC Name: (2,6-dimethylcyclohexyl) 2-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate Traditional Name: 2-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetic acid (2,6-dimethylcyclohexyl) ester Formula: C18H22N4O4 MolecularWeight: 358.39168

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCC(C1OC(=O)CC2=NC(=NN2)C3=CC=C(C=C3)[N+](=O)[O-])C

Isomeric SMILES

CC1CCCC(C1OC(=O)CC2=NC(=NN2)C3=CC=C(C=C3)[N+](=O)[O-])C

InChI

InChI=1S/C18H22N4O4/c1-11-4-3-5-12(2)17(11)26-16(23)10-15-19-18(21-20-15)13-6-8-14(9-7-13)22(24)25/h6-9,11-12,17H,3-5,10H2,1-2H3,(H,19,20,21)