Geometry & MOs

Info

ID:	40228
PubChem CID:	8143780
Reduced:	ON3C18H23 (1)
Stoich.:	AB3C18D23 (1)
Weight, g/mol:	352.159592
ΔH_f, kcal/mol:	-22.6
Dipole, Da:	7.43
IP(EA), eV:	-9.12(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-benzyl-5-pyridin-4-yl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1CC[C@@H]2[C@H](C1)CCCN2CC3=NC(=O)C4=CC=CC=C4N3

DOS

IR

Vibrations