Geometry & MOs

Info

ID:	41006
PubChem CID:	8145109
Reduced:	OS2N4H18C19 (1)
Stoich.:	AB2C4D18E19 (1)
Weight, g/mol:	416.188212
ΔH_f, kcal/mol:	44.54
Dipole, Da:	3.86
IP(EA), eV:	-8.47(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[[3-(2-methoxyphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate

Drug info:

PubChemData

Smile

CN(CC1=NC2=C(C3=C(S2)CCC3)C(=O)N1)CC4=NC5=CC=CC=C5S4

DOS

IR

Vibrations