(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-(fluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one

C15H11F6N5O — CID 122518471

About (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-(fluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one

(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-(fluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one (PubChem CID 122518471) has the molecular formula C15H11F6N5O and a molecular weight of 391.28 g/mol. Its IUPAC name is (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-(fluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-(fluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one
• PubChem CID: 122518471
• Molecular Formula: C15H11F6N5O
• Molecular Weight: 391.28 g/mol
• Exact Mass: 391.09
• IUPAC Name: (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-(fluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one
• SMILES: O=C(/C=C\n1cnc(-c2cc(CF)nc(C(F)(F)F)c2)n1)N1CC(F)(F)C1
• InChI: InChI=1S/C15H11F6N5O/c16-5-10-3-9(4-11(23-10)15(19,20)21)13-22-8-26(24-13)2-1-12(27)25-6-14(17,18)7-25/h1-4,8H,5-7H2/b2-1-
• InChIKey: IEEISGRPDRIOBZ-UPHRSURJSA-N
• XLogP: 2.78
• TPSA: 63.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.28
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-(fluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one?

The IUPAC name of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-(fluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one (CID 122518471) is (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-(fluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one.

What is the SMILES notation for (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-(fluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one?

The canonical SMILES for (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-(fluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one is O=C(/C=C\n1cnc(-c2cc(CF)nc(C(F)(F)F)c2)n1)N1CC(F)(F)C1.

What is the InChIKey of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-(fluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one?

The InChIKey is IEEISGRPDRIOBZ-UPHRSURJSA-N. The full InChI is InChI=1S/C15H11F6N5O/c16-5-10-3-9(4-11(23-10)15(19,20)21)13-22-8-26(24-13)2-1-12(27)25-6-14(17,18)7-25/h1-4,8H,5-7H2/b2-1-.

What are the key properties of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-(fluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one?

(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-(fluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one has a molecular weight of 391.28 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[2-(fluoromethyl)-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122518471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).