Geometry & MOs

Info

ID:	301343
PubChem CID:	123080445
Reduced:	ClSO2N4C27H27 (1)
Stoich.:	ABC2D4E27F27 (1)
Weight, g/mol:	388.092474
ΔH_f, kcal/mol:	64.35
Dipole, Da:	6.53
IP(EA), eV:	-8.64(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=CC(=C(C=C2)OCC3=CC=CC=C3)OC)SCC4=CC(=CC=C4)Cl

DOS

IR

Vibrations