Geometry & MOs

Info

ID:	301745
PubChem CID:	123094315
Reduced:	FSO4N5H16C23 (1)
Stoich.:	ABC4D5E16F23 (1)
Weight, g/mol:	445.120861
ΔH_f, kcal/mol:	35.13
Dipole, Da:	8.51
IP(EA), eV:	-9.15(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CSC2=NN=CN2/N=C\C3=CC=C(C=C3)OC(=O)C4=CC=C(C=C4)F)[N+](=O)[O-]

DOS

IR

Vibrations