1-(1-adamantyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

Systemtic Name: 1-(1-adamantyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one Openeye Name: 1-(1-adamantyl)-2-[[4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one CAS Name: 1-(1-adamantyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]thio]-1-propanone IUPAC Name: 1-(1-adamantyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one Traditional Name: 1-(1-adamantyl)-2-[[4-(o-tolyl)-1,2,4-triazol-3-yl]thio]propan-1-one Formula: C22H27N3OS MolecularWeight: 381.53428

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2C=NN=C2SC(C)C(=O)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CC1=CC=CC=C1N2C=NN=C2SC(C)C(=O)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C22H27N3OS/c1-14-5-3-4-6-19(14)25-13-23-24-21(25)27-15(2)20(26)22-10-16-7-17(11-22)9-18(8-16)12-22/h3-6,13,15-18H,7-12H2,1-2H3