tert-butyl 4-[1-[2-(1,2,3-triazol-1-yl)ethyl]benzimidazol-2-yl]-1,4-diazepane-1-carboxylate

Systemtic Name: tert-butyl 4-[1-[2-(1,2,3-triazol-1-yl)ethyl]benzimidazol-2-yl]-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-[1-[2-(triazol-1-yl)ethyl]benzimidazol-2-yl]-1,4-diazepane-1-carboxylate CAS Name: 4-[1-[2-(1-triazolyl)ethyl]-2-benzimidazolyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[1-[2-(triazol-1-yl)ethyl]benzimidazol-2-yl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[1-[2-(triazol-1-yl)ethyl]benzimidazol-2-yl]-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C21H29N7O2 MolecularWeight: 411.50066

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCN(CC1)C2=NC3=CC=CC=C3N2CCN4C=CN=N4

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCN(CC1)C2=NC3=CC=CC=C3N2CCN4C=CN=N4

InChI

InChI=1S/C21H29N7O2/c1-21(2,3)30-20(29)26-11-6-10-25(13-14-26)19-23-17-7-4-5-8-18(17)28(19)16-15-27-12-9-22-24-27/h4-5,7-9,12H,6,10-11,13-16H2,1-3H3