1-[4-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]azepane

Systemtic Name: 1-[4-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]azepane Openeye Name: 1-[4-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]azepane CAS Name: 1-[4-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)thio]but-2-ynyl]azepane IUPAC Name: 1-[4-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]azepane Traditional Name: 1-[4-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)thio]but-2-ynyl]azepane Formula: C24H32N4S MolecularWeight: 408.60268

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)CC#CCSC2=NN=C(N2C3CCCCC3)C4=CC=CC=C4

Isomeric SMILES

C1CCCN(CC1)CC#CCSC2=NN=C(N2C3CCCCC3)C4=CC=CC=C4

InChI

InChI=1S/C24H32N4S/c1-2-10-18-27(17-9-1)19-11-12-20-29-24-26-25-23(21-13-5-3-6-14-21)28(24)22-15-7-4-8-16-22/h3,5-6,13-14,22H,1-2,4,7-10,15-20H2