Geometry & MOs

Info

ID:	141255
PubChem CID:	52847736
Reduced:	S2O3N4C17H21 (1)
Stoich.:	A2B3C4D17E21 (1)
Weight, g/mol:	347.223572
ΔH_f, kcal/mol:	-28.71
Dipole, Da:	7.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.949848
Charge, e:	1

Chem-info

IUPAC name:

4-benzyl-1-[(3-methyl-5-phenyl-1,2,4-triazol-1-yl)methyl]piperidin-1-ium

Drug info:

PubChemData

Smile

C1CCN([C@@H](C1)C2OCCO2)C(=O)CCN3C(=NN=C3[S-])C4=CC=CS4

DOS

IR

Vibrations