Geometry & MOs

Info

ID:	217898
PubChem CID:	85088553
Reduced:	ClN3F5H17C19 (1)
Stoich.:	AB3C5D17E19 (1)
Weight, g/mol:	409.065427
ΔH_f, kcal/mol:	-167.91
Dipole, Da:	1.65
IP(EA), eV:	-9.26(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[6-chloro-3-[4-(2-cyanoethenyl)-2,6-difluoroanilino]-1,2,4-triazin-5-yl]amino]benzonitrile

Drug info:

PubChemData

Smile

C1C2C(C(C(C1C3=CC=CC=C3)Cl)F)NNC2NC4=C(C(=CC(=C4F)F)F)F

DOS

IR

Vibrations