Geometry & MOs

Info

ID:	121942
PubChem CID:	50787046
Reduced:	O2N7H21C23 (1)
Stoich.:	A2B7C21D23 (1)
Weight, g/mol:	421.109879
ΔH_f, kcal/mol:	108.37
Dipole, Da:	5.85
IP(EA), eV:	-9.5(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(4-fluorophenyl)methyl]-6-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)C2=NOC(=N2)CN3C=NC4=C(C3=O)N=NN4CC5=CC=CC(=C5)C

DOS

IR

Vibrations