Geometry & MOs

Info

ID:	68394
PubChem CID:	46508330
Reduced:	ClN3O6H18C21 (1)
Stoich.:	AB3C6D18E21 (1)
Weight, g/mol:	435.151824
ΔH_f, kcal/mol:	-114.45
Dipole, Da:	3.12
IP(EA), eV:	-9.57(-1.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(N-ethylanilino)-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=CC=CC=C12)COC)C(=O)OCC(=O)NC3=C(C=C(C=C3)Cl)[N+](=O)[O-]

DOS

IR

Vibrations