Geometry & MOs

Info

ID:	79562
PubChem CID:	49829506
Reduced:	FN2O3C25H35 (1)
Stoich.:	AB2C3D25E35 (1)
Weight, g/mol:	434.121762
ΔH_f, kcal/mol:	-92.06
Dipole, Da:	15.79
IP(EA), eV:	-5.98(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COCC1CCC[NH+](C1)CC2=CC3=C(C=C2)OCC[NH+](C3)CC4=CC(=C(C=C4)F)OC

DOS

IR

Vibrations