Geometry & MOs

Info

ID:	81138
PubChem CID:	49854392
Reduced:	ON3C13H23 (1)
Stoich.:	AB3C13D23 (1)
Weight, g/mol:	497.189941
ΔH_f, kcal/mol:	-48.25
Dipole, Da:	2.24
IP(EA), eV:	-9.0(1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C[C@@H]2C[C@@H]1C[C@@H]2NC(=O)CN3CCNCC3

DOS

IR

Vibrations