Geometry & MOs

Info

ID:	40660
PubChem CID:	8144487
Reduced:	ClOSN4C14H18 (1)
Stoich.:	ABCD4E14F18 (1)
Weight, g/mol:	324.08116
ΔH_f, kcal/mol:	44.45
Dipole, Da:	3.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.800519
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(=NN(C1=S)C[NH+]2CCOCC2)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations