Geometry & MOs

Info

ID:	378973
PubChem CID:	134228617
Reduced:	O2F3N7C27H30 (1)
Stoich.:	A2B3C7D27E30 (1)
Weight, g/mol:	373.166251
ΔH_f, kcal/mol:	-125.31
Dipole, Da:	11.04
IP(EA), eV:	-8.63(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-[(4-amino-5-fluoropyrimidin-2-yl)amino]-2-methylphenyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one

Drug info:

PubChemData

Smile

CC#CC(=O)N1CCCC(CCC1)N2C(=C(C(=N2)C3=CN(N=C3)CC4=C(C(=CC=C4)C(F)(F)F)C)C(=O)N)N

DOS

IR

Vibrations