Geometry & MOs

Info

ID:	253990
PubChem CID:	103122024
Reduced:	O2N4C13H16 (1)
Stoich.:	A2B4C13D16 (1)
Weight, g/mol:	248.057926
ΔH_f, kcal/mol:	-19.08
Dipole, Da:	6.32
IP(EA), eV:	-9.71(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(aminomethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)CN2C(=C(N=N2)C(=O)O)CN

DOS

IR

Vibrations