Geometry & MOs

Info

ID:	40249
PubChem CID:	8143810
Reduced:	ClOSN4C14H18 (1)
Stoich.:	ABCD4E14F18 (1)
Weight, g/mol:	339.02791
ΔH_f, kcal/mol:	52.69
Dipole, Da:	18.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.172057
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)C2=NC(=S)N(N2)C[NH+]3CCCC3

DOS

IR

Vibrations