Geometry & MOs

Info

ID:	40174
PubChem CID:	8143683
Reduced:	SN2C9H10 (2)
Stoich.:	AB2C9D10 (2)
Weight, g/mol:	341.143607
ΔH_f, kcal/mol:	102.76
Dipole, Da:	3.49
IP(EA), eV:	-8.24(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCN(C1)CN2C(=S)N(C(=N2)C3=CC=CS3)CC4=CC=CC=C4

DOS

IR

Vibrations