Geometry & MOs

Info

ID:	301316
PubChem CID:	123071436
Reduced:	FSO2N4C22H25 (1)
Stoich.:	ABC2D4E22F25 (1)
Weight, g/mol:	446.157661
ΔH_f, kcal/mol:	-10.3
Dipole, Da:	8.36
IP(EA), eV:	-8.74(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[2-(phenoxymethyl)phenyl]methanimine

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC(=C(C=C2)OCC)OCC)SCC3=CC=C(C=C3)F

DOS

IR

Vibrations