2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one

Systemtic Name: 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one Openeye Name: 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexanone CAS Name: 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]thio]-1-cyclohexanone IUPAC Name: 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one Traditional Name: 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]thio]cyclohexanone Formula: C21H19N3O3S MolecularWeight: 393.45886

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=O)C(C1)SC2=NN=C(N2C3=CC=CC=C3)C4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1CCC(=O)C(C1)SC2=NN=C(N2C3=CC=CC=C3)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C21H19N3O3S/c25-16-8-4-5-9-19(16)28-21-23-22-20(24(21)15-6-2-1-3-7-15)14-10-11-17-18(12-14)27-13-26-17/h1-3,6-7,10-12,19H,4-5,8-9,13H2