Geometry & MOs

Info

ID:	402997
PubChem CID:	135058228
Reduced:	ON4C19H20 (1)
Stoich.:	AB4C19D20 (1)
Weight, g/mol:	566.144486
ΔH_f, kcal/mol:	69.43
Dipole, Da:	3.45
IP(EA), eV:	-9.51(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-chlorophenyl)methyl]-4-[(2-hydroxy-1-phenylethyl)amino]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]pyridazin-3-one

Drug info:

PubChemData

Smile

C1[C@@H]([C@H](N2C(=CN=N2)CN1CC3=CC=CC=C3)C4=CC=CC=C4)O

DOS

IR

Vibrations