Geometry & MOs

Info

ID:	403299
PubChem CID:	135059614
Reduced:	BrO2F3N6H20C23 (1)
Stoich.:	AB2C3D6E20F23 (1)
Weight, g/mol:	511.157972
ΔH_f, kcal/mol:	-85.4
Dipole, Da:	2.56
IP(EA), eV:	-9.41(-1.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(cyclopentylamino)-5-[4-(4-nitrophenyl)triazol-1-yl]-2-[4-(trifluoromethyl)phenyl]pyridazin-3-one

Drug info:

PubChemData

Smile

COCC1=CN(N=N1)C2=C(C(=O)N(N=C2)C3=CC=C(C=C3)C(F)(F)F)NCCC4=CC=C(C=C4)Br

DOS

IR

Vibrations