Geometry & MOs

Info

ID:	40254
PubChem CID:	8143818
Reduced:	OSN5C22H24 (1)
Stoich.:	ABC5D22E24 (1)
Weight, g/mol:	261.117393
ΔH_f, kcal/mol:	80.9
Dipole, Da:	11.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.801498
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C)N2C(=O)C3=CC=CC=C3N4C2=NN(C4=S)C[NH+]5CCCC5

DOS

IR

Vibrations