Geometry & MOs

Info

ID:	80544
PubChem CID:	49835057
Reduced:	N3C5H5 (3)
Stoich.:	A3B5C5 (3)
Weight, g/mol:	421.233857
ΔH_f, kcal/mol:	139.1
Dipole, Da:	5.95
IP(EA), eV:	-8.37(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]phenol

Drug info:

PubChemData

Smile

CC1=NC(=NC(=N1)NC)C2=C(N=C3N2C=CC=C3)NC4=CC=NN4

DOS

IR

Vibrations