Geometry & MOs

Info

ID:	40125
PubChem CID:	8143602
Reduced:	SN4C16H19 (1)
Stoich.:	AB4C16D19 (1)
Weight, g/mol:	235.101743
ΔH_f, kcal/mol:	95.84
Dipole, Da:	5.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.965475
Charge, e:	1

Chem-info

IUPAC name:

2-(pyrrolidin-1-ium-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-3-thione

Drug info:

PubChemData

Smile

CC1=CC2=NN(C(=S)N2C3=CC=CC=C13)C[NH+]4CCCC4

DOS

IR

Vibrations