Geometry & MOs

Info

ID:	326790
PubChem CID:	126688206
Reduced:	SN3O6C26H29 (1)
Stoich.:	AB3C6D26E29 (1)
Weight, g/mol:	260.082187
ΔH_f, kcal/mol:	-145.59
Dipole, Da:	9.92
IP(EA), eV:	-9.18(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[5-fluoro-4-(methylamino)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=CC(=C(C=C5C4CC[C@@]3(C(=O)C2=CO)C)[N+](=O)[O-])O

DOS

IR

Vibrations