Geometry & MOs

Info

ID:	253931
PubChem CID:	103121655
Reduced:	SO2N5C10H13 (1)
Stoich.:	AB2C5D10E13 (1)
Weight, g/mol:	283.16444
ΔH_f, kcal/mol:	-2.36
Dipole, Da:	6.22
IP(EA), eV:	-9.67(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(aminomethyl)-1-[4-(diethylamino)-4-oxobutyl]triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CCC1=NC(=CS1)CN2C(=C(N=N2)C(=O)O)CN

DOS

IR

Vibrations