Geometry & MOs

Info

ID:	301538
PubChem CID:	123084778
Reduced:	BrClFSN4H15C18 (1)
Stoich.:	ABCDE4F15G18 (1)
Weight, g/mol:	432.118688
ΔH_f, kcal/mol:	75.14
Dipole, Da:	4.45
IP(EA), eV:	-8.72(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(4-ethoxyphenyl)methanimine

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations