Geometry & MOs

Info

ID:	40264
PubChem CID:	8143839
Reduced:	OSN4C16H23 (1)
Stoich.:	ABC4D16E23 (1)
Weight, g/mol:	411.185472
ΔH_f, kcal/mol:	40.82
Dipole, Da:	5.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.810925
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C(=NN(C1=S)C[NH+]2CCCC2)C3=CC=C(C=C3)OC

DOS

IR

Vibrations