Geometry & MOs

Info

ID:	81139
PubChem CID:	49854393
Reduced:	OF3N9H22C23 (1)
Stoich.:	AB3C9D22E23 (1)
Weight, g/mol:	452.23967
ΔH_f, kcal/mol:	-78.98
Dipole, Da:	9.05
IP(EA), eV:	-8.61(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-ethyl-3-[[4-ethyl-6-[4-(ethylcarbamoylamino)anilino]-1,3,5-triazin-2-yl]amino]-5-methylpyrazole-1-carboxamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations