Geometry & MOs

Info

ID:	121885
PubChem CID:	50785279
Reduced:	FSO2N5H14C19 (1)
Stoich.:	ABC2D5E14F19 (1)
Weight, g/mol:	405.125946
ΔH_f, kcal/mol:	22.17
Dipole, Da:	5.65
IP(EA), eV:	-9.07(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3,5-dimethylphenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)SC2=NN3C(=NN(C3=O)CC(=O)NC4=CC=CC=C4F)C=C2

DOS

IR

Vibrations