Geometry & MOs

Info

ID:	121831
PubChem CID:	50783091
Reduced:	O2N8C27H30 (1)
Stoich.:	A2B8C27D30 (1)
Weight, g/mol:	412.177837
ΔH_f, kcal/mol:	74.59
Dipole, Da:	11.58
IP(EA), eV:	-8.46(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-butan-2-yl-1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NN=C3N2N=C(C=C3)N4CCC(CC4)C(=O)N5CCN(CC5)C6=CC=CC=N6

DOS

IR

Vibrations