Geometry & MOs

Info

ID:	324970
PubChem CID:	126678985
Reduced:	F3O3N7H20C22 (1)
Stoich.:	A3B3C7D20E22 (1)
Weight, g/mol:	418.100123
ΔH_f, kcal/mol:	-131.59
Dipole, Da:	4.98
IP(EA), eV:	-8.82(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]-1H-pyridin-2-one

Drug info:

PubChemData

Smile

C1COCCN1C2=NC=C(C=C2)C3=CC(=C(C=C3)COC4=CC(=NC5=NNN=C45)N)OC(F)(F)F

DOS

IR

Vibrations