Geometry & MOs

Info

ID:	301406
PubChem CID:	123080703
Reduced:	OSCl3N4C24H27 (1)
Stoich.:	ABC3D4E24F27 (1)
Weight, g/mol:	522.04919
ΔH_f, kcal/mol:	35.67
Dipole, Da:	5.86
IP(EA), eV:	-8.75(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-1-(3-bromo-4,5-dimethoxyphenyl)-N-[3-butyl-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=CC(=C(C(=C2)Cl)OCC(C)C)Cl)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations