Geometry & MOs

Info

ID:	40695
PubChem CID:	8144544
Reduced:	SO2N3C18H18 (1)
Stoich.:	AB2C3D18E18 (1)
Weight, g/mol:	291.127957
ΔH_f, kcal/mol:	40.83
Dipole, Da:	8.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.768446
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[NH+](CC1=CC=CS1)CC2=NC(=O)C3=C(N2)C4=CC=CC=C4O3

DOS

IR

Vibrations