Geometry & MOs

Info

ID:	252926
PubChem CID:	103114975
Reduced:	BrFN2O2H14C15 (1)
Stoich.:	ABC2D2E14F15 (1)
Weight, g/mol:	260.127326
ΔH_f, kcal/mol:	-8.1
Dipole, Da:	3.7
IP(EA), eV:	-9.69(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1[N+](=O)[O-])CNCC2=C(C(=CC=C2)F)Br

DOS

IR

Vibrations