Geometry & MOs

Info

ID:	80657
PubChem CID:	49835771
Reduced:	BBrHKNSC3F3 (1)
Stoich.:	ABCDEFG3H3 (1)
Weight, g/mol:	451.26082
ΔH_f, kcal/mol:	-301.16
Dipole, Da:	11.85
IP(EA), eV:	-8.39(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-N-[1-(4-fluorophenyl)ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine

Drug info:

PubChemData

Smile

[B-](C1=NC(=CS1)Br)(F)(F)F.[K+]

DOS

IR

Vibrations