tert-butyl 4-(1,2,4-triazol-1-ylmethyl)-1,4-diazepan-4-ium-1-carboxylate

Systemtic Name: tert-butyl 4-(1,2,4-triazol-1-ylmethyl)-1,4-diazepan-4-ium-1-carboxylate Openeye Name: tert-butyl 4-(1,2,4-triazol-1-ylmethyl)-1,4-diazepan-4-ium-1-carboxylate CAS Name: 4-(1,2,4-triazol-1-ylmethyl)-1,4-diazepan-4-ium-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-(1,2,4-triazol-1-ylmethyl)-1,4-diazepan-4-ium-1-carboxylate Traditional Name: 4-(1,2,4-triazol-1-ylmethyl)-1,4-diazepan-4-ium-1-carboxylic acid tert-butyl ester Formula: C13H24N5O2+ MolecularWeight: 282.36196

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCC[NH+](CC1)CN2C=NC=N2

Isomeric SMILES

CC(C)(C)OC(=O)N1CCC[NH+](CC1)CN2C=NC=N2

InChI

InChI=1S/C13H23N5O2/c1-13(2,3)20-12(19)17-6-4-5-16(7-8-17)11-18-10-14-9-15-18/h9-10H,4-8,11H2,1-3H3/p+1