Geometry & MOs

Info

ID:	40173
PubChem CID:	8143682
Reduced:	S2N4C18H21 (1)
Stoich.:	A2B4C18D21 (1)
Weight, g/mol:	356.112939
ΔH_f, kcal/mol:	121.6
Dipole, Da:	5.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.822554
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC[NH+](C1)CN2C(=S)N(C(=N2)C3=CC=CS3)CC4=CC=CC=C4

DOS

IR

Vibrations