Geometry & MOs

Info

ID:	40857
PubChem CID:	8144855
Reduced:	SN5C23H29 (1)
Stoich.:	AB5C23D29 (1)
Weight, g/mol:	393.211293
ΔH_f, kcal/mol:	82.07
Dipole, Da:	2.23
IP(EA), eV:	-8.47(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCN1C(=NN(C1=S)CN2CCC(CC2)CC3=CC=CC=C3)C4=CC=NC=C4

DOS

IR

Vibrations