Geometry & MOs

Info

ID:	233299
PubChem CID:	89649890
Reduced:	BrN2O3C20H21 (1)
Stoich.:	AB2C3D20E21 (1)
Weight, g/mol:	392.08479
ΔH_f, kcal/mol:	-72.32
Dipole, Da:	6.71
IP(EA), eV:	-8.65(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (2S)-2-[1-(4-bromophenyl)triazol-4-yl]pyrrolidine-1-carboxylate

Drug info:

PubChemData

Smile

CC(C)COC1=CC(=C(C=C1)Br)CN2C3=C(C=C(C=C3)C(=O)OC)C=N2

DOS

IR

Vibrations