3-[[4-(phenylmethyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one

Systemtic Name: 3-[[4-(phenylmethyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one Openeye Name: 3-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one CAS Name: 3-[[4-(phenylmethyl)-5-(1-pyrrolidinylmethyl)-1,2,4-triazol-3-yl]thio]-2-azepanone IUPAC Name: 3-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one Traditional Name: 3-[[4-benzyl-5-(pyrrolidinomethyl)-1,2,4-triazol-3-yl]thio]azepan-2-one Formula: C20H27N5OS MolecularWeight: 385.52628

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Descriptors Computed from Structure

Canonical SMILES:

C1CCNC(=O)C(C1)SC2=NN=C(N2CC3=CC=CC=C3)CN4CCCC4

Isomeric SMILES

C1CCNC(=O)C(C1)SC2=NN=C(N2CC3=CC=CC=C3)CN4CCCC4

InChI

InChI=1S/C20H27N5OS/c26-19-17(10-4-5-11-21-19)27-20-23-22-18(15-24-12-6-7-13-24)25(20)14-16-8-2-1-3-9-16/h1-3,8-9,17H,4-7,10-15H2,(H,21,26)