Geometry & MOs

Info

ID:	301400
PubChem CID:	123080687
Reduced:	OSCl2N4C23H26 (1)
Stoich.:	ABC2D4E23F26 (1)
Weight, g/mol:	436.069151
ΔH_f, kcal/mol:	47.7
Dipole, Da:	8.73
IP(EA), eV:	-8.67(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-butyl-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2-chloro-6-fluorophenyl)methanimine

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=CC(=C(C=C2)OCCC)Cl)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations