Geometry & MOs

Info

ID:	253569
PubChem CID:	103119305
Reduced:	SO2N4C13H16 (1)
Stoich.:	AB2C4D13E16 (1)
Weight, g/mol:	342.01277
ΔH_f, kcal/mol:	-9.69
Dipole, Da:	5.1
IP(EA), eV:	-9.07(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)SCCN2C(=C(N=N2)C(=O)O)CCN

DOS

IR

Vibrations