Geometry & MOs

Info

ID:	76553
PubChem CID:	48425074
Reduced:	F3N3O3C20H24 (1)
Stoich.:	A3B3C3D20E24 (1)
Weight, g/mol:	349.172559
ΔH_f, kcal/mol:	-231.12
Dipole, Da:	5.48
IP(EA), eV:	-9.09(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1,2,4-triazol-1-yl)-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

C1CN(CCN1CCCOCC(F)(F)F)C(=O)CC2=COC(=N2)C3=CC=CC=C3

DOS

IR

Vibrations