Geometry & MOs

Info

ID:	81325
PubChem CID:	49854604
Reduced:	ClOF3N9H21C23 (1)
Stoich.:	ABC3D9E21F23 (1)
Weight, g/mol:	481.154162
ΔH_f, kcal/mol:	-85.67
Dipole, Da:	10.02
IP(EA), eV:	-8.53(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-chloro-4-fluorophenyl)-3-[4-[[4-ethyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]urea

Drug info:

PubChemData

Smile

CCC1=NC(=NC(=N1)NC2=NNC(=C2)C)NC3=CC=C(C=C3)NC(=O)NC4=CC(=C(C=C4)Cl)C(F)(F)F

DOS

IR

Vibrations