Geometry & MOs

Info

ID:	320158
PubChem CID:	126658502
Reduced:	ClOF3N5H15C18 (1)
Stoich.:	ABC3D5E15F18 (1)
Weight, g/mol:	393.060422
ΔH_f, kcal/mol:	-78.66
Dipole, Da:	5.82
IP(EA), eV:	-9.16(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-chloro-6-[2-(3,4-dihydropyridin-4-yl)-5-(trifluoromethyl)phenoxy]-[1,2,4]triazolo[4,3-b]pyridazine

Drug info:

PubChemData

Smile

CC1=NC=C(C=C1)C2=C(C=C(C=C2)C(F)(F)F)OC3=NN(C(C=C3)N)C(=N)Cl

DOS

IR

Vibrations