Geometry & MOs

Info

ID:	121838
PubChem CID:	50783422
Reduced:	ON7C29H33 (1)
Stoich.:	AB7C29D33 (1)
Weight, g/mol:	447.274659
ΔH_f, kcal/mol:	92.21
Dipole, Da:	11.17
IP(EA), eV:	-8.53(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NN=C3N2N=C(C=C3)N4CCC(CC4)C(=O)N5CCN(CC5)CC6=CC=CC=C6

DOS

IR

Vibrations