Geometry & MOs

Info

ID:	250716
PubChem CID:	103098542
Reduced:	BrF2N4H7C9 (1)
Stoich.:	AB2C4D7E9 (1)
Weight, g/mol:	248.02727
ΔH_f, kcal/mol:	-21.63
Dipole, Da:	2.56
IP(EA), eV:	-9.08(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2-methylbutan-2-ol

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1F)F)CN2C(=NC(=N2)N)Br

DOS

IR

Vibrations