4-[[4-cyclohexyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 4-[[4-cyclohexyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-cyclohexyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-cyclohexyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-cyclohexyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-cyclohexyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid Formula: C22H22N4O4S MolecularWeight: 438.49948

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)N2C(=NN=C2SCC3=CC=C(C=C3)C(=O)O)C4=CC(=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C1CCC(CC1)N2C(=NN=C2SCC3=CC=C(C=C3)C(=O)O)C4=CC(=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C22H22N4O4S/c27-21(28)16-11-9-15(10-12-16)14-31-22-24-23-20(25(22)18-6-2-1-3-7-18)17-5-4-8-19(13-17)26(29)30/h4-5,8-13,18H,1-3,6-7,14H2,(H,27,28)