Geometry & MOs

Info

ID:	81237
PubChem CID:	49854494
Reduced:	O2N9C23H25 (1)
Stoich.:	A2B9C23D25 (1)
Weight, g/mol:	443.218206
ΔH_f, kcal/mol:	46.43
Dipole, Da:	3.57
IP(EA), eV:	-8.33(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-benzyl-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)OC

DOS

IR

Vibrations