Geometry & MOs

Info

ID:	301408
PubChem CID:	123080705
Reduced:	SCl2O2N4C22H24 (1)
Stoich.:	AB2C2D4E22F24 (1)
Weight, g/mol:	512.06073
ΔH_f, kcal/mol:	24.55
Dipole, Da:	1.84
IP(EA), eV:	-8.9(-1.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1N/C=C/2\C=C(C(=O)C(=C2)Cl)OCC)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations