(3aR,8aS)-2-[5-(2,3-dimethoxyphenyl)-1,2,4-triazol-1-yl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene-3-carbonitrile

Systemtic Name: (3aR,8aS)-2-[5-(2,3-dimethoxyphenyl)-1,2,4-triazol-1-yl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene-3-carbonitrile Openeye Name: (3aR,8aS)-2-[5-(2,3-dimethoxyphenyl)-1,2,4-triazol-1-yl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene-3-carbonitrile CAS Name: (3aR,8aS)-2-[5-(2,3-dimethoxyphenyl)-1,2,4-triazol-1-yl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene-3-carbonitrile IUPAC Name: (3aR,8aS)-2-[5-(2,3-dimethoxyphenyl)-1,2,4-triazol-1-yl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene-3-carbonitrile Traditional Name: (3aR,8aS)-2-[5-(2,3-dimethoxyphenyl)-1,2,4-triazol-1-yl]-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[b]thiophene-3-carbonitrile Formula: C20H22N4O2S MolecularWeight: 382.47928

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1OC)C2=NC=NN2C3=C(C4CCCCCC4S3)C#N

Isomeric SMILES

COC1=CC=CC(=C1OC)C2=NC=NN2C3=C([C@H]4CCCCC[C@@H]4S3)C#N

InChI

InChI=1S/C20H22N4O2S/c1-25-16-9-6-8-14(18(16)26-2)19-22-12-23-24(19)20-15(11-21)13-7-4-3-5-10-17(13)27-20/h6,8-9,12-13,17H,3-5,7,10H2,1-2H3/t13-,17+/m1/s1