Geometry & MOs

Info

ID:	40998
PubChem CID:	8145095
Reduced:	ClSO3N4C18H23 (1)
Stoich.:	ABC3D4E18F23 (1)
Weight, g/mol:	375.185472
ΔH_f, kcal/mol:	-63.5
Dipole, Da:	10.81
IP(EA), eV:	-8.23(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations