Geometry & MOs

Info

ID:	232215
PubChem CID:	87575726
Reduced:	CoSN2O2C17H20 (1)
Stoich.:	ABC2D2E17F20 (1)
Weight, g/mol:	427.125609
ΔH_f, kcal/mol:	-27.95
Dipole, Da:	34.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.917303
Charge, e:	0

Chem-info

IUPAC name:

2-(2,2-difluoroethyl)-N-[[2-(4-fluorophenyl)pyridin-3-yl]methyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)OCC.[Co]

DOS

IR

Vibrations