Geometry & MOs

Info

ID:	77633
PubChem CID:	49658502
Reduced:	ClSO2N5H16C20 (1)
Stoich.:	ABC2D5E16F20 (1)
Weight, g/mol:	429.046252
ΔH_f, kcal/mol:	44.84
Dipole, Da:	7.81
IP(EA), eV:	-9.02(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)SC2=NN3C(=NN(C3=O)CC(=O)NC4=CC(=CC=C4)Cl)C=C2

DOS

IR

Vibrations