4-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitro-benzamide

Systemtic Name: 4-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitro-benzamide Openeye Name: 4-[[4-cyclohexyl-5-(2-thienylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitro-benzamide CAS Name: 4-[[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]thio]methyl]-3-nitrobenzamide IUPAC Name: 4-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide Traditional Name: 4-[[[4-cyclohexyl-5-(2-thenyl)-1,2,4-triazol-3-yl]thio]methyl]-3-nitro-benzamide Formula: C21H23N5O3S2 MolecularWeight: 457.56902

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)N2C(=NN=C2SCC3=C(C=C(C=C3)C(=O)N)[N+](=O)[O-])CC4=CC=CS4

Isomeric SMILES

C1CCC(CC1)N2C(=NN=C2SCC3=C(C=C(C=C3)C(=O)N)[N+](=O)[O-])CC4=CC=CS4

InChI

InChI=1S/C21H23N5O3S2/c22-20(27)14-8-9-15(18(11-14)26(28)29)13-31-21-24-23-19(12-17-7-4-10-30-17)25(21)16-5-2-1-3-6-16/h4,7-11,16H,1-3,5-6,12-13H2,(H2,22,27)