Geometry & MOs

Info

ID:	250698
PubChem CID:	103098411
Reduced:	BrClO2H5N5C8 (1)
Stoich.:	ABC2D5E5F8 (1)
Weight, g/mol:	360.92134
ΔH_f, kcal/mol:	71.01
Dipole, Da:	8.63
IP(EA), eV:	-9.6(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-bromo-1-[(4-chloro-3-nitrophenyl)methyl]-3-nitro-1,2,4-triazole

Drug info:

PubChemData

Smile

C1=CN=C(C=C1Cl)CN2C(=NC(=N2)[N+](=O)[O-])Br

DOS

IR

Vibrations