Geometry & MOs

Info

ID:	341183
PubChem CID:	127263618
Reduced:	BrN3C10H12 (1)
Stoich.:	AB3C10D12 (1)
Weight, g/mol:	223.132077
ΔH_f, kcal/mol:	57.35
Dipole, Da:	5.5
IP(EA), eV:	-9.33(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-tert-butyl-4,5,6,7-tetrahydrobenzotriazole-5-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)(C)N1C2=C(C=C(C=C2)Br)N=N1

DOS

IR

Vibrations