Geometry & MOs

Info

ID:	326788
PubChem CID:	126688202
Reduced:	SN2O4C27H32 (1)
Stoich.:	AB2C4D27E32 (1)
Weight, g/mol:	316.144787
ΔH_f, kcal/mol:	-139.83
Dipole, Da:	4.39
IP(EA), eV:	-8.64(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[5-fluoro-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one

Drug info:

PubChemData

Smile

CC1=CN=C(S1)NC(=O)CC[C@H]2C3C4CCC5=C(C4CC[C@@]3(C(=O)C2=CO)C)C=CC(=C5)OC

DOS

IR

Vibrations