Geometry & MOs

Info

ID:	40747
PubChem CID:	8144635
Reduced:	SN3O4C21H23 (1)
Stoich.:	AB3C4D21E23 (1)
Weight, g/mol:	347.190558
ΔH_f, kcal/mol:	-96.35
Dipole, Da:	6.06
IP(EA), eV:	-8.82(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

5-(4-tert-butylphenyl)-4-methyl-2-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)NC(=N2)CN(CC3=CC=C(C=C3)OC)C4CC4)C(=O)OC

DOS

IR

Vibrations