Geometry & MOs

Info

ID:	254003
PubChem CID:	103122099
Reduced:	N4O5C10H10 (1)
Stoich.:	A4B5C10D10 (1)
Weight, g/mol:	327.99712
ΔH_f, kcal/mol:	-104.6
Dipole, Da:	7.68
IP(EA), eV:	-9.79(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(aminomethyl)-1-[(3-bromo-4-fluorophenyl)methyl]triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

C1=C(OC=C(C1=O)O)CN2C(=C(N=N2)C(=O)O)CN

DOS

IR

Vibrations