Geometry & MOs

Info

ID:	40188
PubChem CID:	8143717
Reduced:	OSN5H19C21 (1)
Stoich.:	ABC5D19E21 (1)
Weight, g/mol:	415.1604
ΔH_f, kcal/mol:	101.42
Dipole, Da:	3.99
IP(EA), eV:	-8.78(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1CCN(C1)CN2C(=S)OC(=N2)C3=CC(=NC4=CC=CC=C43)C5=CC=CC=N5

DOS

IR

Vibrations