Geometry & MOs

Info

ID:	65595
PubChem CID:	46386659
Reduced:	O2N7C27H29 (1)
Stoich.:	A2B7C27D29 (1)
Weight, g/mol:	459.199443
ΔH_f, kcal/mol:	110.58
Dipole, Da:	5.59
IP(EA), eV:	-8.87(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-butyl-N-ethyl-3-[2-[3-[4-(trifluoromethyl)phenyl]-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)OCC5=CC=CC=C5)C=C1

DOS

IR

Vibrations