Geometry & MOs

Info

ID:	253544
PubChem CID:	103119127
Reduced:	ClO3N4C13H15 (1)
Stoich.:	AB3C4D13E15 (1)
Weight, g/mol:	255.133139
ΔH_f, kcal/mol:	-57.41
Dipole, Da:	8.08
IP(EA), eV:	-9.19(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(2-aminoethyl)-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)CN2C(=C(N=N2)C(=O)O)CCN

DOS

IR

Vibrations