Geometry & MOs

Info

ID:	253560
PubChem CID:	103119263
Reduced:	ClO3N4C13H15 (1)
Stoich.:	AB3C4D13E15 (1)
Weight, g/mol:	290.13789
ΔH_f, kcal/mol:	-58.1
Dipole, Da:	3.63
IP(EA), eV:	-9.24(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC(=CC=C1OCCN2C(=C(N=N2)C(=O)O)CCN)Cl

DOS

IR

Vibrations