Geometry & MOs

Info

ID:	403298
PubChem CID:	135059604
Reduced:	BrNCl2H8C15 (1)
Stoich.:	ABC2D8E15 (1)
Weight, g/mol:	548.07832
ΔH_f, kcal/mol:	61.55
Dipole, Da:	2.67
IP(EA), eV:	-9.41(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-(4-bromophenyl)ethylamino]-5-[4-(methoxymethyl)triazol-1-yl]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one

Drug info:

PubChemData

Smile

C1=CC2=C(C=CC(=N2)C3=CC(=C(C=C3)Cl)Cl)C(=C1)Br

DOS

IR

Vibrations