Geometry & MOs

Info

ID:	40010
PubChem CID:	8143408
Reduced:	SN5C22H28 (1)
Stoich.:	AB5C22D28 (1)
Weight, g/mol:	393.198717
ΔH_f, kcal/mol:	107.15
Dipole, Da:	5.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.829182
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@@H]1CCCC[NH+]1CN2C(=S)N(C(=N2)C3=CC=NC=C3)CC4=CC=CC=C4

DOS

IR

Vibrations