Geometry & MOs

Info

ID:	40230
PubChem CID:	8143782
Reduced:	SN5C19H21 (1)
Stoich.:	AB5C19D21 (1)
Weight, g/mol:	385.125371
ΔH_f, kcal/mol:	108.29
Dipole, Da:	2.35
IP(EA), eV:	-8.4(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-benzyl-5-(4-chlorophenyl)-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=NC=C3)CC4=CC=CC=C4

DOS

IR

Vibrations