Geometry & MOs

Info

ID:	445464
PubChem CID:	135267184
Reduced:	ClSF2O3N7C38H42 (1)
Stoich.:	ABC2D3E7F38G42 (1)
Weight, g/mol:	151.074562
ΔH_f, kcal/mol:	-58.77
Dipole, Da:	5.79
IP(EA), eV:	-8.26(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-methyl-5,6-dihydro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one

Drug info:

PubChemData

Smile

CC(=NCC(=O)NC(CC1=CC(=CC(=C1)F)F)C2=C(C=CC(=N2)C#CC(C)(C)O)C3=C4C(=C(C=C3)Cl)C(=NN4C)NSC)/C(=C(/C5CC5)\N)/CCO

DOS

IR

Vibrations