1-[1-[4-(1,2,4-triazol-1-yl)phenyl]piperidin-4-yl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[1-[4-(1,2,4-triazol-1-yl)phenyl]piperidin-4-yl]-1,4-diazepan-1-ium-5-one Openeye Name: 1-[1-[4-(1,2,4-triazol-1-yl)phenyl]-4-piperidyl]-1,4-diazepan-1-ium-5-one CAS Name: 1-[1-[4-(1,2,4-triazol-1-yl)phenyl]-4-piperidinyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[1-[4-(1,2,4-triazol-1-yl)phenyl]piperidin-4-yl]-1,4-diazepan-1-ium-5-one Traditional Name: 1-[1-[4-(1,2,4-triazol-1-yl)phenyl]-4-piperidyl]-1,4-diazepan-1-ium-5-one Formula: C18H25N6O+ MolecularWeight: 341.4307

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1[NH+]2CCC(=O)NCC2)C3=CC=C(C=C3)N4C=NC=N4

Isomeric SMILES

C1CN(CCC1[NH+]2CCC(=O)NCC2)C3=CC=C(C=C3)N4C=NC=N4

InChI

InChI=1S/C18H24N6O/c25-18-7-11-23(12-8-20-18)16-5-9-22(10-6-16)15-1-3-17(4-2-15)24-14-19-13-21-24/h1-4,13-14,16H,5-12H2,(H,20,25)/p+1