Geometry & MOs

Info

ID:	301506
PubChem CID:	123083206
Reduced:	SCl2O4N5H17C23 (1)
Stoich.:	AB2C4D5E17F23 (1)
Weight, g/mol:	522.04919
ΔH_f, kcal/mol:	59.21
Dipole, Da:	6.87
IP(EA), eV:	-9.76(-2.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-1-(3-bromo-4,5-diethoxyphenyl)-N-[3-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-1,2,4-triazol-4-yl]methanimine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CC2=NN=C(N2N/C=C\3/C=C(C(=O)C=C3O)[N+](=O)[O-])SCC4=C(C=CC=C4Cl)Cl

DOS

IR

Vibrations