Geometry & MOs

Info

ID:	41533
PubChem CID:	8146170
Reduced:	SO2N4C18H24 (1)
Stoich.:	AB2C4D18E24 (1)
Weight, g/mol:	361.169822
ΔH_f, kcal/mol:	-25.25
Dipole, Da:	4.34
IP(EA), eV:	-8.26(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl (3S)-1-[(4-methyl-3-phenyl-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)C3=CC=CC=C3)C

DOS

IR

Vibrations