Geometry & MOs

Info

ID:	301349
PubChem CID:	123080483
Reduced:	OSCl2N4H18C19 (1)
Stoich.:	ABC2D4E18F19 (1)
Weight, g/mol:	531.170703
ΔH_f, kcal/mol:	76.04
Dipole, Da:	3.87
IP(EA), eV:	-9.25(-1.87)
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-(3-methoxy-5-nitro-4-pentoxyphenyl)methanimine

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations