Geometry & MOs

Info

ID:	301677
PubChem CID:	123091410
Reduced:	ClFSO2N4C22H24 (1)
Stoich.:	ABCD2E4F22G24 (1)
Weight, g/mol:	445.122003
ΔH_f, kcal/mol:	-16.76
Dipole, Da:	3.55
IP(EA), eV:	-8.83(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(Z)-[3-[(3-fluorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]-2-methoxy-4-nitrophenol

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=CC(=C(C(=C2)Cl)OCC)OC)SCC3=CC(=CC=C3)F

DOS

IR

Vibrations