Geometry & MOs

Info

ID:	40844
PubChem CID:	8144809
Reduced:	SO2N4C16H23 (1)
Stoich.:	AB2C4D16E23 (1)
Weight, g/mol:	397.186221
ΔH_f, kcal/mol:	-57.7
Dipole, Da:	3.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754753
Charge, e:	1

Chem-info

IUPAC name:

2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C[C@@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@H](C)[NH2+]CC(=O)NC

DOS

IR

Vibrations