[[2-[5-[(1S)-1-[(5-chloro-3-fluoro-2-pyridinyl)oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-difluoromethyl]-methylidene-λ3-iodane

C18H15ClF3IN4O — CID 163657197

About [[2-[5-[(1S)-1-[(5-chloro-3-fluoro-2-pyridinyl)oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-difluoromethyl]-methylidene-λ3-iodane

[[2-[5-[(1S)-1-[(5-chloro-3-fluoro-2-pyridinyl)oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-difluoromethyl]-methylidene-λ3-iodane (PubChem CID 163657197) has the molecular formula C18H15ClF3IN4O and a molecular weight of 522.70 g/mol. Its IUPAC name is [[2-[5-[(1S)-1-[(5-chloro-3-fluoro-2-pyridinyl)oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-difluoromethyl]-methylidene-λ3-iodane.

Molecular Properties

• Compound Name: [[2-[5-[(1S)-1-[(5-chloro-3-fluoro-2-pyridinyl)oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-difluoromethyl]-methylidene-λ3-iodane
• PubChem CID: 163657197
• Molecular Formula: C18H15ClF3IN4O
• Molecular Weight: 522.70 g/mol
• Exact Mass: 521.99
• IUPAC Name: [[2-[5-[(1S)-1-[(5-chloro-3-fluoro-2-pyridinyl)oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-difluoromethyl]-methylidene-λ3-iodane
• SMILES: C=IC(F)(F)c1ccccc1-c1nnc([C@H](C)Oc2ncc(Cl)cc2F)n1C
• InChI: InChI=1S/C18H15ClF3IN4O/c1-10(28-17-14(20)8-11(19)9-24-17)15-25-26-16(27(15)3)12-6-4-5-7-13(12)18(21,22)23-2/h4-10H,2H2,1,3H3/t10-/m0/s1
• InChIKey: IRHAXYHHIBTIHM-JTQLQIEISA-N
• XLogP: 5.26
• TPSA: 52.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.70
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-[5-[(1S)-1-[(5-chloro-3-fluoro-2-pyridinyl)oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-difluoromethyl]-methylidene-λ3-iodane?

The IUPAC name of [[2-[5-[(1S)-1-[(5-chloro-3-fluoro-2-pyridinyl)oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-difluoromethyl]-methylidene-λ3-iodane (CID 163657197) is [[2-[5-[(1S)-1-[(5-chloro-3-fluoro-2-pyridinyl)oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-difluoromethyl]-methylidene-λ3-iodane.

What is the SMILES notation for [[2-[5-[(1S)-1-[(5-chloro-3-fluoro-2-pyridinyl)oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-difluoromethyl]-methylidene-λ3-iodane?

The canonical SMILES for [[2-[5-[(1S)-1-[(5-chloro-3-fluoro-2-pyridinyl)oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-difluoromethyl]-methylidene-λ3-iodane is C=IC(F)(F)c1ccccc1-c1nnc([C@H](C)Oc2ncc(Cl)cc2F)n1C.

What is the InChIKey of [[2-[5-[(1S)-1-[(5-chloro-3-fluoro-2-pyridinyl)oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-difluoromethyl]-methylidene-λ3-iodane?

The InChIKey is IRHAXYHHIBTIHM-JTQLQIEISA-N. The full InChI is InChI=1S/C18H15ClF3IN4O/c1-10(28-17-14(20)8-11(19)9-24-17)15-25-26-16(27(15)3)12-6-4-5-7-13(12)18(21,22)23-2/h4-10H,2H2,1,3H3/t10-/m0/s1.

What are the key properties of [[2-[5-[(1S)-1-[(5-chloro-3-fluoro-2-pyridinyl)oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-difluoromethyl]-methylidene-λ3-iodane?

[[2-[5-[(1S)-1-[(5-chloro-3-fluoro-2-pyridinyl)oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-difluoromethyl]-methylidene-λ3-iodane has a molecular weight of 522.70 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[5-[(1S)-1-[(5-chloro-3-fluoro-2-pyridinyl)oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-difluoromethyl]-methylidene-λ3-iodane is sourced from PubChem (CID 163657197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).