Geometry & MOs

Info

ID:	301362
PubChem CID:	123080536
Reduced:	SCl2O2N4C21H22 (1)
Stoich.:	AB2C2D4E21F22 (1)
Weight, g/mol:	498.04508
ΔH_f, kcal/mol:	33.31
Dipole, Da:	1.15
IP(EA), eV:	-8.77(-2.02)
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-(3,5-dichloro-2,4-dimethoxyphenyl)methanimine

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations