Geometry & MOs

Info

ID:	68350
PubChem CID:	46508235
Reduced:	F3O3N5C22H24 (1)
Stoich.:	A3B3C5D22E24 (1)
Weight, g/mol:	446.131423
ΔH_f, kcal/mol:	-202.92
Dipole, Da:	12.12
IP(EA), eV:	-9.91(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 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)OCC(=O)N(CC3=CC=CC=C3)C(C)C

DOS

IR

Vibrations