Geometry & MOs

Info

ID:	349268
PubChem CID:	127275055
Reduced:	ON5C22H31 (1)
Stoich.:	AB5C22D31 (1)
Weight, g/mol:	396.26376
ΔH_f, kcal/mol:	3.75
Dipole, Da:	7.04
IP(EA), eV:	-8.69(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-ethylpiperazin-1-yl)-2-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CC1CCN(CC1)C(=O)C(C)N2CCC(CC2)C3=NC(=NN3)C4=CC=CC=C4

DOS

IR

Vibrations