Geometry & MOs

Info

ID:	40756
PubChem CID:	8144652
Reduced:	OS2N4C13H19 (1)
Stoich.:	AB2C4D13E19 (1)
Weight, g/mol:	310.092204
ΔH_f, kcal/mol:	52.2
Dipole, Da:	5.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.799034
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(=NN(C1=S)C[NH+]2CCOCC2)CC3=CC=CS3

DOS

IR

Vibrations