Geometry & MOs

Info

ID:	68368
PubChem CID:	46508273
Reduced:	ClF3O3N4H16C18 (1)
Stoich.:	AB3C3D4E16F18 (1)
Weight, g/mol:	408.140925
ΔH_f, kcal/mol:	-193.77
Dipole, Da:	6.52
IP(EA), eV:	-9.21(-1.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-methylphenoxy)ethyl 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate

Drug info:

PubChemData

Smile

CC1=C(C(=NC2=NC(=NN12)C(F)(F)F)C)CC(=O)OCCOC3=CC=CC=C3Cl

DOS

IR

Vibrations