Geometry & MOs

Info

ID:	301352
PubChem CID:	123080501
Reduced:	ClSO4N5C23H26 (1)
Stoich.:	ABC4D5E23F26 (1)
Weight, g/mol:	522.04919
ΔH_f, kcal/mol:	20.19
Dipole, Da:	4.94
IP(EA), eV:	-8.91(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-1-(3-bromo-5-ethoxy-4-methoxyphenyl)-N-[3-[(3-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]methanimine

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=CC(=C(C(=C2)OCC)OCC)[N+](=O)[O-])SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations