4-phenethyl-3-[[(2R)-4-(phenylmethyl)morpholin-4-ium-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one

Systemtic Name: 4-phenethyl-3-[[(2R)-4-(phenylmethyl)morpholin-4-ium-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one Openeye Name: 3-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methylsulfanyl]-4-phenethyl-1H-1,2,4-triazol-5-one CAS Name: 4-phenethyl-3-[[(2R)-4-(phenylmethyl)-2-morpholin-4-iumyl]methylthio]-1H-1,2,4-triazol-5-one IUPAC Name: 3-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methylsulfanyl]-4-phenethyl-1H-1,2,4-triazol-5-one Traditional Name: 3-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methylthio]-4-phenethyl-1H-1,2,4-triazol-5-one Formula: C22H27N4O2S+ MolecularWeight: 411.54038

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Descriptors Computed from Structure

Canonical SMILES:

C1COC(C[NH+]1CC2=CC=CC=C2)CSC3=NNC(=O)N3CCC4=CC=CC=C4

Isomeric SMILES

C1CO[C@H](C[NH+]1CC2=CC=CC=C2)CSC3=NNC(=O)N3CCC4=CC=CC=C4

InChI

InChI=1S/C22H26N4O2S/c27-21-23-24-22(26(21)12-11-18-7-3-1-4-8-18)29-17-20-16-25(13-14-28-20)15-19-9-5-2-6-10-19/h1-10,20H,11-17H2,(H,23,27)/p+1/t20-/m1/s1