Geometry & MOs

Info

ID:	122125
PubChem CID:	50795756
Reduced:	N2O2C14H15 (2)
Stoich.:	A2B2C14D15 (2)
Weight, g/mol:	419.175753
ΔH_f, kcal/mol:	-63.63
Dipole, Da:	4.1
IP(EA), eV:	-8.18(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3,4-dimethylphenyl)-4-[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2=NN3C=CN(C(=O)C3=C2)CC(=O)N4CCC(CC4)CC5=CC=CC=C5)OC

DOS

IR

Vibrations