[1-[[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]azetidin-3-yl] hypoiodite

C16H12F6IN5O2 — CID 89403778

About [1-[[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]azetidin-3-yl] hypoiodite

[1-[[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]azetidin-3-yl] hypoiodite (PubChem CID 89403778) has the molecular formula C16H12F6IN5O2 and a molecular weight of 547.20 g/mol. Its IUPAC name is [1-[[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]azetidin-3-yl] hypoiodite.

Molecular Properties

• Compound Name: [1-[[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]azetidin-3-yl] hypoiodite
• PubChem CID: 89403778
• Molecular Formula: C16H12F6IN5O2
• Molecular Weight: 547.20 g/mol
• Exact Mass: 546.99
• IUPAC Name: [1-[[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]azetidin-3-yl] hypoiodite
• SMILES: O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NN1CC(OI)C1
• InChI: InChI=1S/C16H12F6IN5O2/c17-15(18,19)10-3-9(4-11(5-10)16(20,21)22)14-24-8-27(26-14)2-1-13(29)25-28-6-12(7-28)30-23/h1-5,8,12H,6-7H2,(H,25,29)/b2-1-
• InChIKey: ADBUPBHFGFHCCO-UPHRSURJSA-N
• XLogP: 3.54
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.20
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]azetidin-3-yl] hypoiodite?

The IUPAC name of [1-[[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]azetidin-3-yl] hypoiodite (CID 89403778) is [1-[[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]azetidin-3-yl] hypoiodite.

What is the SMILES notation for [1-[[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]azetidin-3-yl] hypoiodite?

The canonical SMILES for [1-[[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]azetidin-3-yl] hypoiodite is O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NN1CC(OI)C1.

What is the InChIKey of [1-[[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]azetidin-3-yl] hypoiodite?

The InChIKey is ADBUPBHFGFHCCO-UPHRSURJSA-N. The full InChI is InChI=1S/C16H12F6IN5O2/c17-15(18,19)10-3-9(4-11(5-10)16(20,21)22)14-24-8-27(26-14)2-1-13(29)25-28-6-12(7-28)30-23/h1-5,8,12H,6-7H2,(H,25,29)/b2-1-.

What are the key properties of [1-[[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]azetidin-3-yl] hypoiodite?

[1-[[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]azetidin-3-yl] hypoiodite has a molecular weight of 547.20 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]amino]azetidin-3-yl] hypoiodite is sourced from PubChem (CID 89403778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).