Geometry & MOs

Info

ID:	164049
PubChem CID:	74381659
Reduced:	SN3O3F4H19C25 (1)
Stoich.:	AB3C3D4E19F25 (1)
Weight, g/mol:	529.178376
ΔH_f, kcal/mol:	-175.76
Dipole, Da:	8.43
IP(EA), eV:	-9.46(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[4-[4-(4-benzoyl-2-methylpiperazin-1-yl)sulfonylphenyl]triazol-1-yl]phenyl]ethanone

Drug info:

PubChemData

Smile

CS(=O)(=O)NC1=C(C=C(C=C1F)CNC(=O)C=CC2=C(N=C(C=C2)C(F)(F)F)C3=CC=CC=C3)C#C

DOS

IR

Vibrations