8-chloranyl-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonic acid

Systemtic Name: 8-chloranyl-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonic acid Openeye Name: 8-chloro-1-[1-(2-pyridyl)-4-piperidyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonic acid CAS Name: 8-chloro-1-[1-(2-pyridinyl)-4-piperidinyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonic acid IUPAC Name: 8-chloro-1-(1-pyridin-2-ylpiperidin-4-yl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonic acid Traditional Name: 8-chloro-1-[1-(2-pyridyl)-4-piperidyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonic acid Formula: C20H21ClN6O3S MolecularWeight: 460.93714

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C2=NN=C3N2C4=C(CN(C3)S(=O)(=O)O)C=C(C=C4)Cl)C5=CC=CC=N5

Isomeric SMILES

C1CN(CCC1C2=NN=C3N2C4=C(CN(C3)S(=O)(=O)O)C=C(C=C4)Cl)C5=CC=CC=N5

InChI

InChI=1S/C20H21ClN6O3S/c21-16-4-5-17-15(11-16)12-26(31(28,29)30)13-19-23-24-20(27(17)19)14-6-9-25(10-7-14)18-3-1-2-8-22-18/h1-5,8,11,14H,6-7,9-10,12-13H2,(H,28,29,30)