Geometry & MOs

Info

ID:	40197
PubChem CID:	8143737
Reduced:	O3N4C17H20 (1)
Stoich.:	A3B4C17D20 (1)
Weight, g/mol:	381.138522
ΔH_f, kcal/mol:	-56.96
Dipole, Da:	11.31
IP(EA), eV:	-8.93(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

5-(1,3-benzodioxol-5-yl)-4-phenyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CCNC(=O)CN(CC)CC1=NC(=O)C2=C(N1)C3=CC=CC=C3O2

DOS

IR

Vibrations