Geometry & MOs

Info

ID:	40793
PubChem CID:	8144705
Reduced:	OSN4C14H19 (1)
Stoich.:	ABC4D14E19 (1)
Weight, g/mol:	290.120132
ΔH_f, kcal/mol:	52.48
Dipole, Da:	4.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.803631
Charge, e:	0

Chem-info

IUPAC name:

4-(2-methylphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC1=CC=CC=C1N2C=NN(C2=S)C[NH+]3CCOCC3

DOS

IR

Vibrations