Geometry & MOs

Info

ID:	40846
PubChem CID:	8144822
Reduced:	SO2N4C18H21 (1)
Stoich.:	AB2C4D18E21 (1)
Weight, g/mol:	393.211293
ΔH_f, kcal/mol:	-22.3
Dipole, Da:	4.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.820158
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=C(SC3=C2C(=O)NC(=N3)C[NH2+]CC(=O)NC)C

DOS

IR

Vibrations