Geometry & MOs

Info

ID:	301592
PubChem CID:	123087322
Reduced:	BrSO2N4H25C26 (1)
Stoich.:	ABC2D4E25F26 (1)
Weight, g/mol:	520.09325
ΔH_f, kcal/mol:	85.33
Dipole, Da:	5.78
IP(EA), eV:	-8.6(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-benzyl-5-[(4-bromophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(3-propoxyphenyl)methanimine

Drug info:

PubChemData

Smile

CCOC1=CC=C/C(=C\NN2C(=NN=C2SCC3=CC=C(C=C3)Br)CCC4=CC=CC=C4)/C1=O

DOS

IR

Vibrations