Geometry & MOs

Info

ID:	301680
PubChem CID:	123091454
Reduced:	FSN4C22H25 (1)
Stoich.:	ABC4D22E25 (1)
Weight, g/mol:	399.116524
ΔH_f, kcal/mol:	52.42
Dipole, Da:	5.8
IP(EA), eV:	-8.78(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-[(3-fluorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(4-nitrophenyl)methanimine

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations