Geometry & MOs

Info

ID:	425962
PubChem CID:	135133661
Reduced:	BrNOF2C11H12 (1)
Stoich.:	ABCD2E11F12 (1)
Weight, g/mol:	251.138225
ΔH_f, kcal/mol:	-111.88
Dipole, Da:	2.59
IP(EA), eV:	-9.43(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(5-methoxy-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-2-methylbutan-2-ol

Drug info:

PubChemData

Smile

COC1=C(C=C(C=N1)Br)C2(CCC2)C(F)F

DOS

IR

Vibrations