Geometry & MOs

Info

ID:	68376
PubChem CID:	46508295
Reduced:	O3N6C28H30 (1)
Stoich.:	A3B6C28D30 (1)
Weight, g/mol:	475.107908
ΔH_f, kcal/mol:	2.96
Dipole, Da:	2.45
IP(EA), eV:	-8.7(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(O1)C)C2=NC3=C(C=NN3C(C)C)C(=C2)C(=O)NC(C4=CC=C(C=C4)OC)C5=NC=CN5C

DOS

IR

Vibrations