Geometry & MOs

Info

ID:	251695
PubChem CID:	103106076
Reduced:	BrSO2N3C13H16 (1)
Stoich.:	ABC2D3E13F16 (1)
Weight, g/mol:	291.169525
ΔH_f, kcal/mol:	-15.6
Dipole, Da:	4.39
IP(EA), eV:	-9.57(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[(1-ethylimidazol-2-yl)methyl]-5-propyltriazole-4-carboxylate

Drug info:

PubChemData

Smile

CCCC1=C(N=NN1CC2=CC(=CS2)Br)C(=O)OCC

DOS

IR

Vibrations