Geometry & MOs

Info

ID:	250745
PubChem CID:	103098756
Reduced:	Br2N5H7C8 (1)
Stoich.:	A2B5C7D8 (1)
Weight, g/mol:	338.00145
ΔH_f, kcal/mol:	86.64
Dipole, Da:	3.16
IP(EA), eV:	-9.18(-0.99)
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-(2,4-dimethylphenyl)ethanone

Drug info:

PubChemData

Smile

C1=C(C=NC=C1Br)CN2C(=NC(=N2)N)Br

DOS

IR

Vibrations