3-(1-adamantyl)-4-phenyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole

Systemtic Name: 3-(1-adamantyl)-4-phenyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole Openeye Name: 3-(1-adamantyl)-5-[(E)-cinnamyl]sulfanyl-4-phenyl-1,2,4-triazole CAS Name: 3-(1-adamantyl)-4-phenyl-5-[[(E)-3-phenylprop-2-enyl]thio]-1,2,4-triazole IUPAC Name: 3-(1-adamantyl)-4-phenyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole Traditional Name: 3-(1-adamantyl)-5-[[(E)-cinnamyl]thio]-4-phenyl-1,2,4-triazole Formula: C27H29N3S MolecularWeight: 427.60426

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C4=NN=C(N4C5=CC=CC=C5)SCC=CC6=CC=CC=C6

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C4=NN=C(N4C5=CC=CC=C5)SC/C=C/C6=CC=CC=C6

InChI

InChI=1S/C27H29N3S/c1-3-8-20(9-4-1)10-7-13-31-26-29-28-25(30(26)24-11-5-2-6-12-24)27-17-21-14-22(18-27)16-23(15-21)19-27/h1-12,21-23H,13-19H2/b10-7+