Geometry & MOs

Info

ID:	40127
PubChem CID:	8143605
Reduced:	SN4C11H14 (1)
Stoich.:	AB4C11D14 (1)
Weight, g/mol:	403.216772
ΔH_f, kcal/mol:	75.65
Dipole, Da:	3.09
IP(EA), eV:	-8.19(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-cyclohexyl-5-(3,4-dimethoxyphenyl)-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1CCN(C1)CN2C(=S)N3C=CC=CC3=N2

DOS

IR

Vibrations