Geometry & MOs

Info

ID:	137228
PubChem CID:	52173036
Reduced:	FON3C20H22 (1)
Stoich.:	ABC3D20E22 (1)
Weight, g/mol:	354.115047
ΔH_f, kcal/mol:	-18.51
Dipole, Da:	6.08
IP(EA), eV:	-8.74(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazole

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)[C@H](CNC2=C(C(=CC=C2)F)C#N)N3CCOCC3

DOS

IR

Vibrations