Geometry & MOs

Info

ID:	77631
PubChem CID:	49658483
Reduced:	ClN2O4H17C19 (1)
Stoich.:	AB2C4D17E19 (1)
Weight, g/mol:	429.046252
ΔH_f, kcal/mol:	-119.87
Dipole, Da:	7.02
IP(EA), eV:	-9.16(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-chloro-4-fluorophenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)CNC2=C(C(=O)NC3=C2C=CC=C3Cl)C(=O)OC

DOS

IR

Vibrations