Geometry & MOs

Info

ID:	253547
PubChem CID:	103119149
Reduced:	IO2N4C12H13 (1)
Stoich.:	AB2C4D12E13 (1)
Weight, g/mol:	290.104876
ΔH_f, kcal/mol:	6.84
Dipole, Da:	4.97
IP(EA), eV:	-9.68(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(2-aminoethyl)-1-(3-ethylsulfonylpropyl)triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CN2C(=C(N=N2)C(=O)O)CCN)I

DOS

IR

Vibrations