1-(1-adamantyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

Systemtic Name: 1-(1-adamantyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one Openeye Name: 1-(1-adamantyl)-2-[[5-(2-thienylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one CAS Name: 1-(1-adamantyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]thio]-1-propanone IUPAC Name: 1-(1-adamantyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one Traditional Name: 1-(1-adamantyl)-2-[[5-(2-thenyl)-1H-1,2,4-triazol-3-yl]thio]propan-1-one Formula: C20H25N3OS2 MolecularWeight: 387.562

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C12CC3CC(C1)CC(C3)C2)SC4=NNC(=N4)CC5=CC=CS5

Isomeric SMILES

CC(C(=O)C12CC3CC(C1)CC(C3)C2)SC4=NNC(=N4)CC5=CC=CS5

InChI

InChI=1S/C20H25N3OS2/c1-12(26-19-21-17(22-23-19)8-16-3-2-4-25-16)18(24)20-9-13-5-14(10-20)7-15(6-13)11-20/h2-4,12-15H,5-11H2,1H3,(H,21,22,23)