ethyl 2-[5-(2-oxidanylideneazepan-3-yl)sulfanyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]ethanoate

Systemtic Name: ethyl 2-[5-(2-oxidanylideneazepan-3-yl)sulfanyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]ethanoate Openeye Name: ethyl 2-[4-benzyl-5-(2-oxoazepan-3-yl)sulfanyl-1,2,4-triazol-3-yl]acetate CAS Name: 2-[5-[(2-oxo-3-azepanyl)thio]-4-(phenylmethyl)-1,2,4-triazol-3-yl]acetic acid ethyl ester IUPAC Name: ethyl 2-[4-benzyl-5-(2-oxoazepan-3-yl)sulfanyl-1,2,4-triazol-3-yl]acetate Traditional Name: 2-[4-benzyl-5-[(2-ketoazepan-3-yl)thio]-1,2,4-triazol-3-yl]acetic acid ethyl ester Formula: C19H24N4O3S MolecularWeight: 388.48386

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC1=NN=C(N1CC2=CC=CC=C2)SC3CCCCNC3=O

Isomeric SMILES

CCOC(=O)CC1=NN=C(N1CC2=CC=CC=C2)SC3CCCCNC3=O

InChI

InChI=1S/C19H24N4O3S/c1-2-26-17(24)12-16-21-22-19(23(16)13-14-8-4-3-5-9-14)27-15-10-6-7-11-20-18(15)25/h3-5,8-9,15H,2,6-7,10-13H2,1H3,(H,20,25)