Geometry & MOs

Info

ID:	250797
PubChem CID:	103099137
Reduced:	BrSH3C4N6 (1)
Stoich.:	ABC3D4E6 (1)
Weight, g/mol:	284.00212
ΔH_f, kcal/mol:	111.36
Dipole, Da:	3.63
IP(EA), eV:	-9.26(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2-ethyl-1H-pyrimidin-4-one

Drug info:

PubChemData

Smile

C1=NN=C(S1)N2C(=NC(=N2)N)Br

DOS

IR

Vibrations