Geometry & MOs

Info

ID:	43160
PubChem CID:	10318960
Reduced:	FOC27H43 (1)
Stoich.:	ABC27D43 (1)
Weight, g/mol:	403.041389
ΔH_f, kcal/mol:	-158.51
Dipole, Da:	4.16
IP(EA), eV:	-9.33(0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-fluoro-4-methylsulfonylphenyl)-5-(3-fluorophenyl)-3-(trifluoromethyl)-1,2,4-triazole

Drug info:

PubChemData

Smile

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C4[C@@H](C(=O)CC[C@]4(CC[C@@H]23)C)F)C

DOS

IR

Vibrations