Geometry & MOs

Info

ID:	156442
PubChem CID:	56370629
Reduced:	F2O3N4C22H24 (1)
Stoich.:	A2B3C4D22E24 (1)
Weight, g/mol:	457.10091
ΔH_f, kcal/mol:	-164.01
Dipole, Da:	3.9
IP(EA), eV:	-8.38(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

Drug info:

PubChemData

Smile

CCN1C2=CC=CC=C2N=C1C3CCCN3C(=O)NC4=CC(=C(C=C4)OC)OC(F)F

DOS

IR

Vibrations