Geometry & MOs

Info

ID:	166881
PubChem CID:	74748642
Reduced:	SN3O5C25H32 (1)
Stoich.:	AB3C5D25E32 (1)
Weight, g/mol:	399.165486
ΔH_f, kcal/mol:	-143.55
Dipole, Da:	10.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.823101
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C[NH+]3CCCC3C4=CC5=C(C=C4)OCCCO5

DOS

IR

Vibrations