3-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one

Systemtic Name: 3-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one Openeye Name: 3-[[4-isopentyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one CAS Name: 3-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]thio]-2-azepanone IUPAC Name: 3-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one Traditional Name: 3-[[4-isoamyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]thio]azepan-2-one Formula: C20H28N4O2S MolecularWeight: 388.52692

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C(=NN=C1SC2CCCCNC2=O)COC3=CC=CC=C3

Isomeric SMILES

CC(C)CCN1C(=NN=C1SC2CCCCNC2=O)COC3=CC=CC=C3

InChI

InChI=1S/C20H28N4O2S/c1-15(2)11-13-24-18(14-26-16-8-4-3-5-9-16)22-23-20(24)27-17-10-6-7-12-21-19(17)25/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3,(H,21,25)