Geometry & MOs

Info

ID:	301439
PubChem CID:	123080786
Reduced:	ClSO4N5H20C24 (1)
Stoich.:	ABC4D5E20F24 (1)
Weight, g/mol:	506.154325
ΔH_f, kcal/mol:	63.16
Dipole, Da:	7.9
IP(EA), eV:	-9.67(-2.13)
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-(3-ethoxy-4-methoxyphenyl)methanimine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CCC2=NN=C(N2N/C=C\3/C=C(C(=O)C=C3O)[N+](=O)[O-])SCC4=CC(=CC=C4)Cl

DOS

IR

Vibrations