Geometry & MOs

Info

ID:	253962
PubChem CID:	103121854
Reduced:	O3N5C12H21 (1)
Stoich.:	A3B5C12D21 (1)
Weight, g/mol:	296.074325
ΔH_f, kcal/mol:	-92.43
Dipole, Da:	8.72
IP(EA), eV:	-9.98(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(aminomethyl)-1-[2-(2-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations