Geometry & MOs

Info

ID:	301687
PubChem CID:	123091694
Reduced:	ClFOSN4H24C26 (1)
Stoich.:	ABCDE4F24G26 (1)
Weight, g/mol:	508.149989
ΔH_f, kcal/mol:	49.59
Dipole, Da:	8.48
IP(EA), eV:	-8.69(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-1-(3-chloro-4-propan-2-yloxyphenyl)-N-[3-[(3-fluorophenyl)methylsulfanyl]-5-(2-phenylethyl)-1,2,4-triazol-4-yl]methanimine

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)/C=N\N2C(=NN=C2SCC3=CC(=CC=C3)F)CCC4=CC=CC=C4)Cl

DOS

IR

Vibrations