Geometry & MOs

Info

ID:	301410
PubChem CID:	123080708
Reduced:	SO2Cl3N4H19C20 (1)
Stoich.:	AB2C3D4E19F20 (1)
Weight, g/mol:	504.138675
ΔH_f, kcal/mol:	14.43
Dipole, Da:	2.67
IP(EA), eV:	-9.12(-1.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(Z)-[3-butyl-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]phenyl] benzoate

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1N/C=C/2\C=C(C(=C(C2=O)Cl)O)Cl)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations