Geometry & MOs

Info

ID:	318279
PubChem CID:	126650249
Reduced:	ClN2O3C17H21 (1)
Stoich.:	AB2C3D17E21 (1)
Weight, g/mol:	461.151762
ΔH_f, kcal/mol:	-94.76
Dipole, Da:	2.43
IP(EA), eV:	-9.03(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-chloro-2-[2-fluoro-5-(oxan-4-ylmethoxy)phenyl]-5-methylphenoxy]methyl]-4-methyl-1H-1,2,4-triazol-5-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1Cl)C(C)(C)C)OCC2=CC(=NN2)C(=O)OC

DOS

IR

Vibrations