Geometry & MOs

Info

ID:	250805
PubChem CID:	103099202
Reduced:	BrO2H6C7N7 (1)
Stoich.:	AB2C6D7E7 (1)
Weight, g/mol:	326.01269
ΔH_f, kcal/mol:	90.21
Dipole, Da:	10.34
IP(EA), eV:	-9.56(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-N-ethylpyridin-2-amine

Drug info:

PubChemData

Smile

C1=C(N=CC(=N1)N)CN2C(=NC(=N2)[N+](=O)[O-])Br

DOS

IR

Vibrations