Geometry & MOs

Info

ID:	40767
PubChem CID:	8144669
Reduced:	OSN4C21H25 (1)
Stoich.:	ABC4D21E25 (1)
Weight, g/mol:	380.167083
ΔH_f, kcal/mol:	68.51
Dipole, Da:	5.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.797917
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)N2C(=NN(C2=S)C[NH+]3CCOCC3)CC4=CC=CC=C4

DOS

IR

Vibrations