Geometry & MOs

Info

ID:	77868
PubChem CID:	49665993
Reduced:	FSO3N4C19H21 (1)
Stoich.:	ABC3D4E19F21 (1)
Weight, g/mol:	422.122418
ΔH_f, kcal/mol:	-92.51
Dipole, Da:	3.69
IP(EA), eV:	-9.2(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3,5-difluorophenyl)methyl]-6-(4-methylpiperidin-1-yl)sulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one

Drug info:

PubChemData

Smile

CC1CCN(CC1)S(=O)(=O)C2=CN3C(=NN(C3=O)CC4=CC=C(C=C4)F)C=C2

DOS

IR

Vibrations