Geometry & MOs

Info

ID:	41488
PubChem CID:	8145959
Reduced:	SO2N5C21H25 (1)
Stoich.:	AB2C5D21E25 (1)
Weight, g/mol:	423.172896
ΔH_f, kcal/mol:	61.65
Dipole, Da:	10.38
IP(EA), eV:	-8.23(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1C[NH+](CC[NH+]1CC2=CC3=C(C=C2)OCO3)CN4C(=S)N=C(N4)C5=CC=CC=C5

DOS

IR

Vibrations