Geometry & MOs

Info

ID:	77857
PubChem CID:	49665028
Reduced:	ClFSO2N4H14C19 (1)
Stoich.:	ABCD2E4F14G19 (1)
Weight, g/mol:	409.135031
ΔH_f, kcal/mol:	2.33
Dipole, Da:	6.28
IP(EA), eV:	-9.39(-1.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2,4-difluorophenyl)methyl]-2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)Cl)N(CC2=CC=C(C=C2)F)S(=O)(=O)C3=CC=CN4C3=NN=C4

DOS

IR

Vibrations