Geometry & MOs

Info

ID:	40270
PubChem CID:	8143849
Reduced:	SN3O3C19H25 (1)
Stoich.:	AB3C3D19E25 (1)
Weight, g/mol:	411.185472
ΔH_f, kcal/mol:	-123.66
Dipole, Da:	6.78
IP(EA), eV:	-8.98(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)NC(=N2)CN3CCC[C@@H]4[C@H]3CCCC4)C(=O)OC

DOS

IR

Vibrations