Geometry & MOs

Info

ID:	40965
PubChem CID:	8145032
Reduced:	SO2N6H16C20 (1)
Stoich.:	AB2C6D16E20 (1)
Weight, g/mol:	419.211687
ΔH_f, kcal/mol:	92.79
Dipole, Da:	5.95
IP(EA), eV:	-9.09(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)N2C(=NN=N2)SCC3=NC(=O)C4=C(N3)C5=CC=CC=C5O4)C

DOS

IR

Vibrations