Geometry & MOs

Info

ID:	81326
PubChem CID:	49854605
Reduced:	ClFON9H21C22 (1)
Stoich.:	ABCD9E21F22 (1)
Weight, g/mol:	409.233857
ΔH_f, kcal/mol:	31.35
Dipole, Da:	8.25
IP(EA), eV:	-8.58(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-tert-butyl-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)F)Cl

DOS

IR

Vibrations