Geometry & MOs

Info

ID:	77869
PubChem CID:	49665994
Reduced:	SF2O3N4C19H20 (1)
Stoich.:	AB2C3D4E19F20 (1)
Weight, g/mol:	414.172562
ΔH_f, kcal/mol:	-143.57
Dipole, Da:	3.77
IP(EA), eV:	-9.29(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(azepan-1-ylsulfonyl)-2-[(3,4-dimethylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

Drug info:

PubChemData

Smile

CC1CCN(CC1)S(=O)(=O)C2=CN3C(=NN(C3=O)CC4=CC(=CC(=C4)F)F)C=C2

DOS

IR

Vibrations