Geometry & MOs

Info

ID:	40248
PubChem CID:	8143808
Reduced:	OS2N3C11H14 (1)
Stoich.:	AB2C3D11E14 (1)
Weight, g/mol:	325.088985
ΔH_f, kcal/mol:	63.23
Dipole, Da:	9.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.833698
Charge, e:	1

Chem-info

IUPAC name:

5-(5-chloro-2-methoxyphenyl)-2-(pyrrolidin-1-ium-1-ylmethyl)-1H-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1CC[NH+](C1)CN2C(=S)OC(=N2)C3=CC=CS3

DOS

IR

Vibrations