4-[4-hexyl-3-(phenylmethylsulfanyl)-1H-1,2,4-triazol-5-ylidene]cyclohexa-2,5-dien-1-one

Systemtic Name: 4-[4-hexyl-3-(phenylmethylsulfanyl)-1H-1,2,4-triazol-5-ylidene]cyclohexa-2,5-dien-1-one Openeye Name: 4-(3-benzylsulfanyl-4-hexyl-1H-1,2,4-triazol-5-ylidene)cyclohexa-2,5-dien-1-one CAS Name: 4-[4-hexyl-3-(phenylmethylthio)-1H-1,2,4-triazol-5-ylidene]-1-cyclohexa-2,5-dienone IUPAC Name: 4-(3-benzylsulfanyl-4-hexyl-1H-1,2,4-triazol-5-ylidene)cyclohexa-2,5-dien-1-one Traditional Name: 4-[3-(benzylthio)-4-hexyl-1H-1,2,4-triazol-5-ylidene]cyclohexa-2,5-dien-1-one Formula: C21H25N3OS MolecularWeight: 367.5077

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C(=C2C=CC(=O)C=C2)NN=C1SCC3=CC=CC=C3

Isomeric SMILES

CCCCCCN1C(=C2C=CC(=O)C=C2)NN=C1SCC3=CC=CC=C3

InChI

InChI=1S/C21H25N3OS/c1-2-3-4-8-15-24-20(18-11-13-19(25)14-12-18)22-23-21(24)26-16-17-9-6-5-7-10-17/h5-7,9-14,22H,2-4,8,15-16H2,1H3