Geometry & MOs

Info

ID:	252120
PubChem CID:	103109274
Reduced:	ClO3N4C13H19 (1)
Stoich.:	AB3C4D13E19 (1)
Weight, g/mol:	302.114568
ΔH_f, kcal/mol:	-96.85
Dipole, Da:	4.4
IP(EA), eV:	-10.05(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-(chloromethyl)-1-[1-oxo-1-(propylamino)propan-2-yl]triazole-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N(N=N1)C(C)C(=O)N2CCCC2)CCl

DOS

IR

Vibrations