Geometry & MOs

Info

ID:	40665
PubChem CID:	8144493
Reduced:	SO3N4C21H23 (1)
Stoich.:	AB3C4D21E23 (1)
Weight, g/mol:	410.141262
ΔH_f, kcal/mol:	14.73
Dipole, Da:	5.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.835275
Charge, e:	0

Chem-info

IUPAC name:

4-(1,3-benzodioxol-5-ylmethyl)-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1COCC[NH+]1CN2C(=S)N(C(=N2)C3=CC=CC=C3)CC4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations