Geometry & MOs

Info

ID:	121830
PubChem CID:	50783090
Reduced:	ON3C11H13 (2)
Stoich.:	AB3C11D13 (2)
Weight, g/mol:	498.249172
ΔH_f, kcal/mol:	25.9
Dipole, Da:	9.96
IP(EA), eV:	-8.76(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C2=NN=C3N2N=C(C=C3)N4CCC(CC4)C(=O)N5CCOCC5

DOS

IR

Vibrations