Geometry & MOs

Info

ID:	41581
PubChem CID:	8146377
Reduced:	SO2N4C20H26 (1)
Stoich.:	AB2C4D20E26 (1)
Weight, g/mol:	421.190952
ΔH_f, kcal/mol:	-6.52
Dipole, Da:	4.25
IP(EA), eV:	-8.31(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)[C@@H]1CCCN(C1)CN2C(=S)N(C(=N2)C3CC3)C4=CC=CC=C4

DOS

IR

Vibrations