Geometry & MOs

Info

ID:	122982
PubChem CID:	50829489
Reduced:	ClON7C20H22 (1)
Stoich.:	ABC7D20E22 (1)
Weight, g/mol:	391.212058
ΔH_f, kcal/mol:	115.42
Dipole, Da:	8.54
IP(EA), eV:	-9.26(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-butyl-N-methyl-3-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

Drug info:

PubChemData

Smile

CCCCN(C)C1=NN2C(=NN=C2CCC3=NC(=NO3)C4=CC=C(C=C4)Cl)C=C1

DOS

IR

Vibrations