Geometry & MOs

Info

ID:	77863
PubChem CID:	49665930
Reduced:	ClN4O4H17C21 (1)
Stoich.:	AB4C4D17E21 (1)
Weight, g/mol:	410.061567
ΔH_f, kcal/mol:	-22.01
Dipole, Da:	7.8
IP(EA), eV:	-8.8(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2-chloro-4-fluorophenyl)methyl]-6-pyrrolidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridin-3-one

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1N2C=CN(C(=O)C2=O)CC3=NC(=NO3)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations