Geometry & MOs

Info

ID:	253991
PubChem CID:	103122025
Reduced:	SN4O4C7H12 (1)
Stoich.:	AB4C4D7E12 (1)
Weight, g/mol:	311.00179
ΔH_f, kcal/mol:	-116.32
Dipole, Da:	4.69
IP(EA), eV:	-10.46(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(aminomethyl)-1-[(5-bromopyridin-2-yl)methyl]triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CS(=O)(=O)CCN1C(=C(N=N1)C(=O)O)CN

DOS

IR

Vibrations