Geometry & MOs

Info

ID:	40968
PubChem CID:	8145036
Reduced:	NO2C9H11 (2)
Stoich.:	AB2C9D11 (2)
Weight, g/mol:	419.211687
ΔH_f, kcal/mol:	-142.24
Dipole, Da:	3.9
IP(EA), eV:	-8.94(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl 1-[[4-(2-methoxyethyl)-3-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1CCN(CC1)CN2C3=C(C=C(C=C3)C)C(=O)C2=O

DOS

IR

Vibrations