Geometry & MOs

Info

ID:	301370
PubChem CID:	123080569
Reduced:	ClSO2N4C21H23 (1)
Stoich.:	ABC2D4E21F23 (1)
Weight, g/mol:	384.117546
ΔH_f, kcal/mol:	39.56
Dipole, Da:	1.57
IP(EA), eV:	-8.92(-1.72)
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-methylphenyl)methanimine

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1N/C=C/2\C=CC(=O)C(=C2)OCC)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations