Geometry & MOs

Info

ID:	40172
PubChem CID:	8143681
Reduced:	O2N3C22H25 (1)
Stoich.:	A2B3C22D25 (1)
Weight, g/mol:	357.120764
ΔH_f, kcal/mol:	-42.66
Dipole, Da:	0.9
IP(EA), eV:	-9.14(0.04)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-benzyl-2-(pyrrolidin-1-ium-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1CCN(C1)CN2C(=O)C(NC2=O)(CC3=CC=CC=C3)CC4=CC=CC=C4

DOS

IR

Vibrations