Geometry & MOs

Info

ID:	68328
PubChem CID:	46508197
Reduced:	O2F4N4H14C17 (1)
Stoich.:	A2B4C4D14E17 (1)
Weight, g/mol:	420.140925
ΔH_f, kcal/mol:	-194.62
Dipole, Da:	10.19
IP(EA), eV:	-10.16(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(2,5-dimethylphenyl)-2-oxoethyl] 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)OCC3=CC(=CC=C3)F

DOS

IR

Vibrations