Geometry & MOs

Info

ID:	178746
PubChem CID:	76374354
Reduced:	OSN7C15H21 (1)
Stoich.:	ABC7D15E21 (1)
Weight, g/mol:	311.014734
ΔH_f, kcal/mol:	59.97
Dipole, Da:	3.57
IP(EA), eV:	-8.79(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

8-(4-chloro-2-fluoro-5-methylphenyl)-5-fluoro-[1,2,4]triazolo[4,3-a]pyrimidin-8-ium-3,7-dione

Drug info:

PubChemData

Smile

COCCN1CCC2=C(C3C1NNC3)N=C(S2)NC4=NC=NC=C4

DOS

IR

Vibrations