Geometry & MOs

Info

ID:	250801
PubChem CID:	103099168
Reduced:	BrHOC3N3 (2)
Stoich.:	ABCD3E3 (2)
Weight, g/mol:	277.01744
ΔH_f, kcal/mol:	99.8
Dipole, Da:	5.97
IP(EA), eV:	-9.89(-2.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-N-ethylpropan-1-amine

Drug info:

PubChemData

Smile

C1=C(C(=NC=N1)N2C(=NC(=N2)[N+](=O)[O-])Br)Br

DOS

IR

Vibrations