Geometry & MOs

Info

ID:	435032
PubChem CID:	135178049
Reduced:	ClF2N5H16C24 (1)
Stoich.:	AB2C5D16E24 (1)
Weight, g/mol:	411.149538
ΔH_f, kcal/mol:	55.61
Dipole, Da:	2.98
IP(EA), eV:	-8.46(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[5-(3-fluoro-5-methylanilino)quinolin-2-yl]triazol-1-yl]phenol

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)NC2=CC=CC3=C2C=CC(=N3)C4=CN(N=N4)C5=CC(=C(C=C5)F)F)Cl

DOS

IR

Vibrations