Geometry & MOs

Info

ID:	86468
PubChem CID:	49885954
Reduced:	S2N3H19C21 (1)
Stoich.:	A2B3C19D21 (1)
Weight, g/mol:	379.037996
ΔH_f, kcal/mol:	115.51
Dipole, Da:	5.62
IP(EA), eV:	-8.73(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-(phenylsulfanylmethyl)-1,2,4-triazole

Drug info:

PubChemData

Smile

CN1C(=NN=C1SCC2=CC=CC3=CC=CC=C32)CSC4=CC=CC=C4

DOS

IR

Vibrations