Geometry & MOs

Info

ID:	301579
PubChem CID:	123086683
Reduced:	BrSCl2N4H11C16 (1)
Stoich.:	ABC2D4E11F16 (1)
Weight, g/mol:	562.11687
ΔH_f, kcal/mol:	127.05
Dipole, Da:	8.39
IP(EA), eV:	-8.9(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-[(4-bromophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(2-chloro-4-nonoxyphenyl)methanimine

Drug info:

PubChemData

Smile

C1=CC(=C(C(=C1)Cl)/C=N\N2C=NN=C2SCC3=CC=C(C=C3)Br)Cl

DOS

IR

Vibrations