Geometry & MOs

Info

ID:	301588
PubChem CID:	123086947
Reduced:	BrClSO2N4C20H20 (1)
Stoich.:	ABCD2E4F20G20 (1)
Weight, g/mol:	530.13511
ΔH_f, kcal/mol:	45.61
Dipole, Da:	7.33
IP(EA), eV:	-8.73(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=C(C(=C(C=C2)OC)OC)Cl)SCC3=CC=C(C=C3)Br

DOS

IR

Vibrations