Geometry & MOs

Info

ID:	301359
PubChem CID:	123080530
Reduced:	ClSO3N4C22H25 (1)
Stoich.:	ABC3D4E22F25 (1)
Weight, g/mol:	398.133196
ΔH_f, kcal/mol:	-4.72
Dipole, Da:	8.46
IP(EA), eV:	-8.52(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-[(3-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(4-ethylphenyl)methanimine

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=CC(=C(C=C2OC)OC)OC)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations