Geometry & MOs

Info

ID:	41563
PubChem CID:	8146321
Reduced:	ClSO2N4C18H23 (1)
Stoich.:	ABC2D4E18F23 (1)
Weight, g/mol:	409.1465
ΔH_f, kcal/mol:	-33.88
Dipole, Da:	1.62
IP(EA), eV:	-8.36(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl (3S)-1-[[3-(4-chlorophenyl)-4-ethyl-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=C(C=C3)Cl)C

DOS

IR

Vibrations