Geometry & MOs

Info

ID:	253958
PubChem CID:	103121829
Reduced:	O3N4C10H18 (1)
Stoich.:	A3B4C10D18 (1)
Weight, g/mol:	296.067618
ΔH_f, kcal/mol:	-100.51
Dipole, Da:	7.5
IP(EA), eV:	-9.98(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(aminomethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CCC(CC)(CN1C(=C(N=N1)C(=O)O)CN)O

DOS

IR

Vibrations