Geometry & MOs

Info

ID:	341187
PubChem CID:	127263622
Reduced:	BBrFN2H11C16 (1)
Stoich.:	ABCD2E11F16 (1)
Weight, g/mol:	204.137497
ΔH_f, kcal/mol:	-32.73
Dipole, Da:	1.25
IP(EA), eV:	-8.01(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-tert-butyl-4,5,6,7-tetrahydrobenzotriazole-5-carbonitrile

Drug info:

PubChemData

Smile

B1(NC2=CC=CC3=C2C(=CC=C3)N1)C4=CC(=C(C=C4)F)Br

DOS

IR

Vibrations