Geometry & MOs

Info

ID:	140032
PubChem CID:	52634950
Reduced:	SN3O4H15C17 (1)
Stoich.:	AB3C4D15E17 (1)
Weight, g/mol:	349.162412
ΔH_f, kcal/mol:	-22.67
Dipole, Da:	5.35
IP(EA), eV:	-9.37(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-fluorophenyl)-4-methyl-5-[2-[(1S,2S)-2-methylcyclohexyl]oxyethylsulfanyl]-1,2,4-triazole

Drug info:

PubChemData

Smile

CN1C(=O)C2=CC=CC=C2N=C1SCCOC3=CC=CC(=C3)[N+](=O)[O-]

DOS

IR

Vibrations