Geometry & MOs

Info

ID:	40576
PubChem CID:	8144364
Reduced:	ClSO2N4C18H24 (1)
Stoich.:	ABC2D4E18F24 (1)
Weight, g/mol:	394.123025
ΔH_f, kcal/mol:	-9.09
Dipole, Da:	1.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.783404
Charge, e:	0

Chem-info

IUPAC name:

5-(4-chlorophenyl)-2-(morpholin-4-ylmethyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1C[C@H](OC1)CN2C(=NN(C2=S)C[NH+]3CCOCC3)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations