Geometry & MOs

Info

ID:	301327
PubChem CID:	123080212
Reduced:	ClSO2N4H25C26 (1)
Stoich.:	ABC2D4E25F26 (1)
Weight, g/mol:	489.175395
ΔH_f, kcal/mol:	65.46
Dipole, Da:	7.05
IP(EA), eV:	-8.73(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-benzyl-4-[(Z)-[3-[(3-chlorophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-yl]iminomethyl]-N-ethylaniline

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)COC2=C(C=CC=C2OC)/C=N\N3C(=NN=C3SCC4=CC(=CC=C4)Cl)C

DOS

IR

Vibrations