Geometry & MOs

Info

ID:	301495
PubChem CID:	123082259
Reduced:	BrSCl2O2N4H19C20 (1)
Stoich.:	ABC2D2E4F19G20 (1)
Weight, g/mol:	537.100431
ΔH_f, kcal/mol:	35.63
Dipole, Da:	4.05
IP(EA), eV:	-8.85(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-[(2,6-dichlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(3-methoxy-5-nitro-4-propoxyphenyl)methanimine

Drug info:

PubChemData

Smile

CCOC1=C(C(=CC(=C1)/C=N\N2C=NN=C2SCC3=C(C=CC=C3Cl)Cl)Br)OCC

DOS

IR

Vibrations