Geometry & MOs

Info

ID:	301670
PubChem CID:	123091173
Reduced:	ClFOSN4H16C18 (1)
Stoich.:	ABCDE4F16G18 (1)
Weight, g/mol:	426.188961
ΔH_f, kcal/mol:	41.8
Dipole, Da:	3.71
IP(EA), eV:	-9.23(-1.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=NN=C(N1N/C=C/2\C=CC(=O)C(=C2)Cl)SCC3=CC(=CC=C3)F

DOS

IR

Vibrations