Geometry & MOs

Info

ID:	41560
PubChem CID:	8146307
Reduced:	SO3N4C21H30 (1)
Stoich.:	AB3C4D21E30 (1)
Weight, g/mol:	419.211687
ΔH_f, kcal/mol:	-81.48
Dipole, Da:	6.42
IP(EA), eV:	-8.16(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

ethyl (3S)-1-[[3-(4-methoxyphenyl)-4-propan-2-yl-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)OC)C(C)C

DOS

IR

Vibrations