Geometry & MOs

Info

ID:	301507
PubChem CID:	123083565
Reduced:	BrClSO2N4C22H24 (1)
Stoich.:	ABCD2E4F22G24 (1)
Weight, g/mol:	494.01789
ΔH_f, kcal/mol:	31.16
Dipole, Da:	8.32
IP(EA), eV:	-8.79(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-bromo-3-[(Z)-[3-[(2-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]iminomethyl]-6-methoxyphenol

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC(=C(C(=C2)Br)OCC)OCC)SCC3=CC=CC=C3Cl

DOS

IR

Vibrations