Geometry & MOs

Info

ID:	318404
PubChem CID:	126651131
Reduced:	ClFO3N4H16C20 (1)
Stoich.:	ABC3D4E16F20 (1)
Weight, g/mol:	458.115711
ΔH_f, kcal/mol:	-32.04
Dipole, Da:	5.5
IP(EA), eV:	-9.33(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-chloro-5-[2-fluoro-5-(oxolan-2-ylmethoxy)phenyl]-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]benzonitrile

Drug info:

PubChemData

Smile

CN1C(=NNC1=O)COC2=C(C=C(C(=C2)Cl)C#N)C3=C(C=CC(=C3)OC4CC4)F

DOS

IR

Vibrations