Geometry & MOs

Info

ID:	301471
PubChem CID:	123080902
Reduced:	ClFSN4H18C23 (1)
Stoich.:	ABCD4E18F23 (1)
Weight, g/mol:	489.175395
ΔH_f, kcal/mol:	102.0
Dipole, Da:	6.25
IP(EA), eV:	-8.79(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(Z)-[3-benzyl-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]iminomethyl]-N,N-diethylaniline

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CC2=NN=C(N2/N=C\C3=CC=CC=C3F)SCC4=CC(=CC=C4)Cl

DOS

IR

Vibrations