Geometry & MOs

Info

ID:	202714
PubChem CID:	79713223
Reduced:	BrN3C17H20 (1)
Stoich.:	AB3C17D20 (1)
Weight, g/mol:	321.040436
ΔH_f, kcal/mol:	51.49
Dipole, Da:	2.49
IP(EA), eV:	-8.86(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-(5-chloro-3-fluoropyridin-2-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

Drug info:

PubChemData

Smile

CC1=CC(=CN=C1N2CC3=CC=CC=C3CC2CNC)Br

DOS

IR

Vibrations