1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one

Systemtic Name: 1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one Openeye Name: 1-[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]-3-[3-(2-thienyl)-5-thioxo-1H-1,2,4-triazol-4-yl]propan-1-one CAS Name: 1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-1-propanone IUPAC Name: 1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one Traditional Name: 3-[3-(2-thienyl)-5-thioxo-1H-1,2,4-triazol-4-yl]-1-(4-tosyl-1,4-diazepan-1-yl)propan-1-one Formula: C21H25N5O3S3 MolecularWeight: 491.6499

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C(=O)CCN3C(=NNC3=S)C4=CC=CS4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C(=O)CCN3C(=NNC3=S)C4=CC=CS4

InChI

InChI=1S/C21H25N5O3S3/c1-16-5-7-17(8-6-16)32(28,29)25-11-3-10-24(13-14-25)19(27)9-12-26-20(22-23-21(26)30)18-4-2-15-31-18/h2,4-8,15H,3,9-14H2,1H3,(H,23,30)