Geometry & MOs

Info

ID:	41459
PubChem CID:	8145920
Reduced:	O2S2N5C19H23 (1)
Stoich.:	A2B2C5D19E23 (1)
Weight, g/mol:	415.113667
ΔH_f, kcal/mol:	61.18
Dipole, Da:	3.67
IP(EA), eV:	-7.83(-0.9)
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-thiophen-2-yl-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=CS5

DOS

IR

Vibrations