Geometry & MOs

Info

ID:	301547
PubChem CID:	123085230
Reduced:	ClFOSN4H20C24 (1)
Stoich.:	ABCDE4F20G24 (1)
Weight, g/mol:	504.079858
ΔH_f, kcal/mol:	53.53
Dipole, Da:	7.32
IP(EA), eV:	-8.83(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CCC2=NN=C(N2/N=C\C3=CC(=CC=C3)O)SCC4=C(C=CC=C4Cl)F

DOS

IR

Vibrations