Geometry & MOs

Info

ID:	122262
PubChem CID:	50800379
Reduced:	BrN2S2O3H15C16 (1)
Stoich.:	AB2C2D3E15F16 (1)
Weight, g/mol:	425.06514
ΔH_f, kcal/mol:	-73.64
Dipole, Da:	7.62
IP(EA), eV:	-8.45(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-bromophenyl)-2-[(3-fluorophenyl)methyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Drug info:

PubChemData

Smile

CCCN1C2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3Br)SC1=O

DOS

IR

Vibrations