Geometry & MOs

Info

ID:	122130
PubChem CID:	50795963
Reduced:	F2O2N5C22H25 (1)
Stoich.:	A2B2C5D22E25 (1)
Weight, g/mol:	479.172417
ΔH_f, kcal/mol:	-110.89
Dipole, Da:	6.6
IP(EA), eV:	-9.54(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(4-chlorophenyl)ethyl]-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide

Drug info:

PubChemData

Smile

C1CCCC(CC1)NC(=O)CCCC2=NN=C3N2C=CN(C3=O)C4=CC(=C(C=C4)F)F

DOS

IR

Vibrations