Geometry & MOs

Info

ID:	40677
PubChem CID:	8144514
Reduced:	N3O5C18H26 (1)
Stoich.:	A3B5C18D26 (1)
Weight, g/mol:	339.104635
ΔH_f, kcal/mol:	-161.6
Dipole, Da:	4.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.804577
Charge, e:	1

Chem-info

IUPAC name:

5-(4-chlorophenyl)-4-ethyl-2-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C[C@]1(C(=O)N(C(=O)N1)C[NH+]2CCOCC2)CC3=CC(=C(C=C3)OC)OC

DOS

IR

Vibrations