Geometry & MOs

Info

ID:	68380
PubChem CID:	46508304
Reduced:	F3O3N5H20C23 (1)
Stoich.:	A3B3C5D20E23 (1)
Weight, g/mol:	447.151824
ΔH_f, kcal/mol:	-177.68
Dipole, Da:	5.8
IP(EA), eV:	-8.78(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 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)OC(C)C(=O)NC3=CC4=CC=CC=C4C=C3

DOS

IR

Vibrations