Geometry & MOs

Info

ID:	184032
PubChem CID:	77102487
Reduced:	O2F3N4C8H9 (1)
Stoich.:	A2B3C4D8E9 (1)
Weight, g/mol:	274.154209
ΔH_f, kcal/mol:	-125.13
Dipole, Da:	4.36
IP(EA), eV:	-9.17(-2.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

Drug info:

PubChemData

Smile

CC(C(F)(F)F)OC1C=NC(=C(N)N=O)C=N1

DOS

IR

Vibrations