Geometry & MOs

Info

ID:	250770
PubChem CID:	103098959
Reduced:	BrON6C10H11 (1)
Stoich.:	ABC6D10E11 (1)
Weight, g/mol:	311.00179
ΔH_f, kcal/mol:	41.21
Dipole, Da:	3.14
IP(EA), eV:	-9.24(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 6-(3-amino-5-bromo-1,2,4-triazol-1-yl)pyridine-3-carboxylate

Drug info:

PubChemData

Smile

CCNC(=O)C1=NC=CC(=C1)N2C(=NC(=N2)N)Br

DOS

IR

Vibrations