Geometry & MOs

Info

ID:	250776
PubChem CID:	103098979
Reduced:	BrN6H7C12 (1)
Stoich.:	AB6C7D12 (1)
Weight, g/mol:	309.99262
ΔH_f, kcal/mol:	136.78
Dipole, Da:	4.95
IP(EA), eV:	-9.06(-1.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-(3-amino-5-bromo-1,2,4-triazol-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=C(C(=N2)N3C(=NC(=N3)N)Br)C#N

DOS

IR

Vibrations