Geometry & MOs

Info

ID:	40300
PubChem CID:	8143897
Reduced:	OSN3C15H20 (1)
Stoich.:	ABC3D15E20 (1)
Weight, g/mol:	351.164343
ΔH_f, kcal/mol:	38.03
Dipole, Da:	7.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.887921
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C2=NN(C(=S)O2)C[NH+]3CCCC3)C

DOS

IR

Vibrations