Geometry & MOs

Info

ID:	166902
PubChem CID:	74751737
Reduced:	NSCl2O4C20H24 (1)
Stoich.:	ABC2D4E20F24 (1)
Weight, g/mol:	435.165486
ΔH_f, kcal/mol:	-116.62
Dipole, Da:	7.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.184891
Charge, e:	1

Chem-info

IUPAC name:

1-[4-(4-fluorophenyl)-5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]ethyl-dimethylazanium

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)OC)C2CCC[NH+]2CCS(=O)(=O)C3=C(C=CC(=C3)Cl)Cl

DOS

IR

Vibrations