Geometry & MOs

Info

ID:	40847
PubChem CID:	8144830
Reduced:	SN4C23H29 (1)
Stoich.:	AB4C23D29 (1)
Weight, g/mol:	392.203468
ΔH_f, kcal/mol:	92.35
Dipole, Da:	4.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.802495
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NN(C(=S)N1CC2=CC=CC=C2)C[NH+]3CCC(CC3)CC4=CC=CC=C4

DOS

IR

Vibrations