Geometry & MOs

Info

ID:	301396
PubChem CID:	123080682
Reduced:	BrClOSN4C23H26 (1)
Stoich.:	ABCDE4F23G26 (1)
Weight, g/mol:	520.06992
ΔH_f, kcal/mol:	53.3
Dipole, Da:	5.96
IP(EA), eV:	-8.9(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=CC(=C(C=C2)OC(C)C)Br)SCC3=CC(=CC=C3)Cl

DOS

IR

Vibrations