Geometry & MOs

Info

ID:	122133
PubChem CID:	50795966
Reduced:	O2N5C22H27 (1)
Stoich.:	A2B5C22D27 (1)
Weight, g/mol:	498.274324
ΔH_f, kcal/mol:	-29.66
Dipole, Da:	6.74
IP(EA), eV:	-9.05(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-(3,4-dimethylphenyl)-3-[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C=CN3C(=NN=C3C2=O)CCCC(=O)NC4CCCC4)C

DOS

IR

Vibrations