Geometry & MOs

Info

ID:	301484
PubChem CID:	123081650
Reduced:	OSCl2N4H20C23 (1)
Stoich.:	ABC2D4E20F23 (1)
Weight, g/mol:	418.078573
ΔH_f, kcal/mol:	79.4
Dipole, Da:	4.85
IP(EA), eV:	-9.04(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-[(3,4-dichlorophenyl)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(=O)C=CC3=CC=CC=C32)SCC4=CC(=C(C=C4)Cl)Cl

DOS

IR

Vibrations