Geometry & MOs

Info

ID:	41600
PubChem CID:	8146445
Reduced:	SO2N4C19H26 (1)
Stoich.:	AB2C4D19E26 (1)
Weight, g/mol:	391.180387
ΔH_f, kcal/mol:	-24.62
Dipole, Da:	8.81
IP(EA), eV:	-8.34(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)C2=NC(=S)N(N2)CN3CCC[C@@H](C3)C(=O)OCC

DOS

IR

Vibrations