Geometry & MOs

Info

ID:	250790
PubChem CID:	103099068
Reduced:	BrN6H9C11 (1)
Stoich.:	AB6C9D11 (1)
Weight, g/mol:	298.01777
ΔH_f, kcal/mol:	106.65
Dipole, Da:	5.83
IP(EA), eV:	-8.96(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-1-propan-2-ylpyrazin-2-one

Drug info:

PubChemData

Smile

C1CC2=CC(=C(N=C2C1)N3C(=NC(=N3)N)Br)C#N

DOS

IR

Vibrations