Geometry & MOs

Info

ID:	192358
PubChem CID:	78260467
Reduced:	OSF3N5C22H25 (1)
Stoich.:	ABC3D5E22F25 (1)
Weight, g/mol:	504.189178
ΔH_f, kcal/mol:	-91.0
Dipole, Da:	6.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.806595
Charge, e:	1

Chem-info

IUPAC name:

1-[4-benzyl-5-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl-dimethylazanium

Drug info:

PubChemData

Smile

CC(C1=NN=C(N1CC2=CC=CC=C2)SCC(=O)NC3=CC=CC(=C3)C(F)(F)F)[NH+](C)C

DOS

IR

Vibrations