3-(1-adamantyl)-4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole

Systemtic Name: 3-(1-adamantyl)-4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole Openeye Name: 3-(1-adamantyl)-4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole CAS Name: 3-(1-adamantyl)-4-methyl-5-[[2-nitro-4-(trifluoromethyl)phenyl]thio]-1,2,4-triazole IUPAC Name: 3-(1-adamantyl)-4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole Traditional Name: 3-(1-adamantyl)-4-methyl-5-[[2-nitro-4-(trifluoromethyl)phenyl]thio]-1,2,4-triazole Formula: C20H21F3N4O2S MolecularWeight: 438.46655

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN=C1SC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-])C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CN1C(=NN=C1SC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-])C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C20H21F3N4O2S/c1-26-17(19-8-11-4-12(9-19)6-13(5-11)10-19)24-25-18(26)30-16-3-2-14(20(21,22)23)7-15(16)27(28)29/h2-3,7,11-13H,4-6,8-10H2,1H3