Geometry & MOs

Info

ID:	250762
PubChem CID:	103098916
Reduced:	BrSH2F3C5N6 (1)
Stoich.:	ABC2D3E5F6 (1)
Weight, g/mol:	381.86747
ΔH_f, kcal/mol:	-47.33
Dipole, Da:	4.81
IP(EA), eV:	-9.52(-2.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations