Geometry & MOs

Info

ID:	41007
PubChem CID:	8145111
Reduced:	SO3N4C21H28 (1)
Stoich.:	AB3C4D21E28 (1)
Weight, g/mol:	391.180387
ΔH_f, kcal/mol:	-52.06
Dipole, Da:	5.77
IP(EA), eV:	-8.09(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C1CCN(CC1)CN2C(=S)N(C(=N2)C3=CC=CC=C3OC)CC=C

DOS

IR

Vibrations