(Z)-1-(3-fluoroazetidin-1-yl)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one

C16H13F5N4O — CID 122518484

About (Z)-1-(3-fluoroazetidin-1-yl)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one

(Z)-1-(3-fluoroazetidin-1-yl)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one (PubChem CID 122518484) has the molecular formula C16H13F5N4O and a molecular weight of 372.30 g/mol. Its IUPAC name is (Z)-1-(3-fluoroazetidin-1-yl)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-(3-fluoroazetidin-1-yl)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one
• PubChem CID: 122518484
• Molecular Formula: C16H13F5N4O
• Molecular Weight: 372.30 g/mol
• Exact Mass: 372.10
• IUPAC Name: (Z)-1-(3-fluoroazetidin-1-yl)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one
• SMILES: O=C(/C=C\n1cnc(-c2cc(CF)cc(C(F)(F)F)c2)n1)N1CC(F)C1
• InChI: InChI=1S/C16H13F5N4O/c17-6-10-3-11(5-12(4-10)16(19,20)21)15-22-9-25(23-15)2-1-14(26)24-7-13(18)8-24/h1-5,9,13H,6-8H2/b2-1-
• InChIKey: GSHPLQWCLXNTJR-UPHRSURJSA-N
• XLogP: 3.08
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.30
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-fluoroazetidin-1-yl)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one?

The IUPAC name of (Z)-1-(3-fluoroazetidin-1-yl)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one (CID 122518484) is (Z)-1-(3-fluoroazetidin-1-yl)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one.

What is the SMILES notation for (Z)-1-(3-fluoroazetidin-1-yl)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one?

The canonical SMILES for (Z)-1-(3-fluoroazetidin-1-yl)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one is O=C(/C=C\n1cnc(-c2cc(CF)cc(C(F)(F)F)c2)n1)N1CC(F)C1.

What is the InChIKey of (Z)-1-(3-fluoroazetidin-1-yl)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one?

The InChIKey is GSHPLQWCLXNTJR-UPHRSURJSA-N. The full InChI is InChI=1S/C16H13F5N4O/c17-6-10-3-11(5-12(4-10)16(19,20)21)15-22-9-25(23-15)2-1-14(26)24-7-13(18)8-24/h1-5,9,13H,6-8H2/b2-1-.

What are the key properties of (Z)-1-(3-fluoroazetidin-1-yl)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one?

(Z)-1-(3-fluoroazetidin-1-yl)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one has a molecular weight of 372.30 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-(3-fluoroazetidin-1-yl)-3-[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122518484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).