Geometry & MOs

Info

ID:	40851
PubChem CID:	8144842
Reduced:	OSN4C23H29 (1)
Stoich.:	ABC4D23E29 (1)
Weight, g/mol:	409.206208
ΔH_f, kcal/mol:	63.14
Dipole, Da:	5.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.808534
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(=NN(C1=S)C[NH+]2CCC(CC2)CC3=CC=CC=C3)C4=CC=CC=C4OC

DOS

IR

Vibrations