Geometry & MOs

Info

ID:	40013
PubChem CID:	8143419
Reduced:	ClOSN4C17H24 (1)
Stoich.:	ABCD4E17F24 (1)
Weight, g/mol:	381.07486
ΔH_f, kcal/mol:	25.13
Dipole, Da:	15.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.165690
Charge, e:	1

Chem-info

IUPAC name:

5-(2-bromophenyl)-2-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-1H-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC[C@H]1CCCC[NH+]1CN2C(=S)N=C(N2)C3=C(C=CC(=C3)Cl)OC

DOS

IR

Vibrations