Geometry & MOs

Info

ID:	40659
PubChem CID:	8144485
Reduced:	ClOSN4C20H22 (1)
Stoich.:	ABCD4E20F22 (1)
Weight, g/mol:	325.088985
ΔH_f, kcal/mol:	68.41
Dipole, Da:	4.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755708
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)N2C(=NN(C2=S)C[NH+]3CCOCC3)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations