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

Systemtic Name: 3-[[4-(phenylmethyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one Openeye Name: 3-[[4-benzyl-5-(1-piperidylmethyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one CAS Name: 3-[[4-(phenylmethyl)-5-(1-piperidinylmethyl)-1,2,4-triazol-3-yl]thio]-2-azepanone IUPAC Name: 3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one Traditional Name: 3-[[4-benzyl-5-(piperidinomethyl)-1,2,4-triazol-3-yl]thio]azepan-2-one Formula: C21H29N5OS MolecularWeight: 399.55286

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC1)CC2=NN=C(N2CC3=CC=CC=C3)SC4CCCCNC4=O

Isomeric SMILES

C1CCN(CC1)CC2=NN=C(N2CC3=CC=CC=C3)SC4CCCCNC4=O

InChI

InChI=1S/C21H29N5OS/c27-20-18(11-5-6-12-22-20)28-21-24-23-19(16-25-13-7-2-8-14-25)26(21)15-17-9-3-1-4-10-17/h1,3-4,9-10,18H,2,5-8,11-16H2,(H,22,27)