1-[3-(azepan-1-yl)-2-oxidanyl-propyl]-3-phenyl-5-(phenylcarbamoyl)-1,2,3-triazol-1-ium-4-olate

Systemtic Name: 1-[3-(azepan-1-yl)-2-oxidanyl-propyl]-3-phenyl-5-(phenylcarbamoyl)-1,2,3-triazol-1-ium-4-olate Openeye Name: 1-[3-(azepan-1-yl)-2-hydroxy-propyl]-3-phenyl-5-(phenylcarbamoyl)triazol-1-ium-4-olate CAS Name: 5-[anilino(oxo)methyl]-1-[3-(1-azepanyl)-2-hydroxypropyl]-3-phenyl-4-triazol-1-iumolate IUPAC Name: 1-[3-(azepan-1-yl)-2-hydroxypropyl]-3-phenyl-5-(phenylcarbamoyl)triazol-1-ium-4-olate Traditional Name: 1-[3-(azepan-1-yl)-2-hydroxy-propyl]-3-phenyl-5-(phenylcarbamoyl)triazol-1-ium-4-olate Formula: C24H29N5O3 MolecularWeight: 435.51876

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)CC(C[N+]2=NN(C(=C2C(=O)NC3=CC=CC=C3)[O-])C4=CC=CC=C4)O

Isomeric SMILES

C1CCCN(CC1)CC(C[N+]2=NN(C(=C2C(=O)NC3=CC=CC=C3)[O-])C4=CC=CC=C4)O

InChI

InChI=1S/C24H29N5O3/c30-21(17-27-15-9-1-2-10-16-27)18-28-22(23(31)25-19-11-5-3-6-12-19)24(32)29(26-28)20-13-7-4-8-14-20/h3-8,11-14,21,30H,1-2,9-10,15-18H2,(H-,25,26,31,32)