Geometry & MOs

Info

ID:	68406
PubChem CID:	46508354
Reduced:	SO3N5C14H15 (1)
Stoich.:	AB3C5D14E15 (1)
Weight, g/mol:	446.131423
ΔH_f, kcal/mol:	-44.64
Dipole, Da:	4.36
IP(EA), eV:	-8.82(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(2-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=NC(=NN1)SCC(=O)N2CC(OC3=CC=CC=C32)C(=O)N

DOS

IR

Vibrations