Geometry & MOs

Info

ID:	253940
PubChem CID:	103121702
Reduced:	BrO3N4C13H13 (1)
Stoich.:	AB3C4D13E13 (1)
Weight, g/mol:	284.047631
ΔH_f, kcal/mol:	-41.66
Dipole, Da:	5.22
IP(EA), eV:	-9.36(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C(OC2=C1C=C(C=C2)Br)CN3C(=C(N=N3)C(=O)O)CN

DOS

IR

Vibrations