[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxidanylidene-propan-2-yl] 4-(benzotriazol-1-ylmethyl)benzoate

Systemtic Name: [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxidanylidene-propan-2-yl] 4-(benzotriazol-1-ylmethyl)benzoate Openeye Name: [(1S)-2-[2-cyanoethyl(methyl)amino]-1-methyl-2-oxo-ethyl] 4-(benzotriazol-1-ylmethyl)benzoate CAS Name: 4-(1-benzotriazolylmethyl)benzoic acid [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 4-(benzotriazol-1-ylmethyl)benzoate Traditional Name: 4-(benzotriazol-1-ylmethyl)benzoic acid [(1S)-2-[2-cyanoethyl(methyl)amino]-2-keto-1-methyl-ethyl] ester Formula: C21H21N5O3 MolecularWeight: 391.42314

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N(C)CCC#N)OC(=O)C1=CC=C(C=C1)CN2C3=CC=CC=C3N=N2

Isomeric SMILES

C[C@@H](C(=O)N(C)CCC#N)OC(=O)C1=CC=C(C=C1)CN2C3=CC=CC=C3N=N2

InChI

InChI=1S/C21H21N5O3/c1-15(20(27)25(2)13-5-12-22)29-21(28)17-10-8-16(9-11-17)14-26-19-7-4-3-6-18(19)23-24-26/h3-4,6-11,15H,5,13-14H2,1-2H3/t15-/m0/s1