Geometry & MOs

Info

ID:	301443
PubChem CID:	123080797
Reduced:	ClSO2N4C28H29 (1)
Stoich.:	ABC2D4E28F29 (1)
Weight, g/mol:	506.154325
ΔH_f, kcal/mol:	57.08
Dipole, Da:	7.74
IP(EA), eV:	-8.62(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-[(3-chlorophenyl)methylsulfanyl]-5-(2-phenylethyl)-1,2,4-triazol-4-yl]-1-(4-ethoxy-3-methoxyphenyl)methanimine

Drug info:

PubChemData

Smile

CCCOC1=C(C=CC=C1OC)/C=N\N2C(=NN=C2SCC3=CC(=CC=C3)Cl)CCC4=CC=CC=C4

DOS

IR

Vibrations