Geometry & MOs

Info

ID:	250754
PubChem CID:	103098847
Reduced:	BrSO3N4H5C8 (1)
Stoich.:	ABC3D4E5F8 (1)
Weight, g/mol:	389.87862
ΔH_f, kcal/mol:	56.97
Dipole, Da:	10.5
IP(EA), eV:	-10.07(-1.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(3-bromophenyl)ethanone

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations