Geometry & MOs

Info

ID:	232754
PubChem CID:	87576891
Reduced:	N2F4O5H22C26 (1)
Stoich.:	A2B4C5D22E26 (1)
Weight, g/mol:	343.131221
ΔH_f, kcal/mol:	-334.41
Dipole, Da:	6.93
IP(EA), eV:	-8.27(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-chloro-3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyrazine

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)/C(=C\CCC2=C(C=CC(=C2)N)N)/C(=O)O)OC(=O)C3=CC=C(C=C3)OC(C(F)F)(F)F

DOS

IR

Vibrations