Geometry & MOs

Info

ID:	253570
PubChem CID:	103119310
Reduced:	BrFO2N4C12H12 (1)
Stoich.:	ABC2D4E12F12 (1)
Weight, g/mol:	260.127326
ΔH_f, kcal/mol:	-52.68
Dipole, Da:	4.15
IP(EA), eV:	-10.07(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(2-aminoethyl)-1-[(3-methylphenyl)methyl]triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1CN2C(=C(N=N2)C(=O)O)CCN)Br)F

DOS

IR

Vibrations