Geometry & MOs

Info

ID:	121840
PubChem CID:	50783424
Reduced:	ClO2N6C25H25 (1)
Stoich.:	AB2C6D25E25 (1)
Weight, g/mol:	460.177837
ΔH_f, kcal/mol:	50.41
Dipole, Da:	12.54
IP(EA), eV:	-8.74(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CNC(=O)C2CCN(CC2)C3=NN4C(=NN=C4C5=CC=CC=C5Cl)C=C3

DOS

IR

Vibrations