Geometry & MOs

Info

ID:	172783
PubChem CID:	75551847
Reduced:	ClSO2N4H17C19 (1)
Stoich.:	ABC2D4E17F19 (1)
Weight, g/mol:	499.144489
ΔH_f, kcal/mol:	28.09
Dipole, Da:	6.62
IP(EA), eV:	-8.53(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-chloro-4-methylphenyl)-2-[[7-(4-ethoxyphenyl)-8-oxo-1,8a-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]butanamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2C=CN3C(C2=O)NN=C3SCC4=CC(=CC=C4)Cl

DOS

IR

Vibrations