(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid

C₁₈H₁₂F₄N₄O₂ — CID 121367872

About (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid

(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (PubChem CID 121367872) has the molecular formula C₁₈H₁₂F₄N₄O₂ and a molecular weight of 392.31 g/mol. Its IUPAC name is (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
• PubChem CID: 121367872
• Molecular Formula: C₁₈H₁₂F₄N₄O₂
• Molecular Weight: 392.31 g/mol
• Exact Mass: 392.09
• IUPAC Name: (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
• SMILES: Cc1cc(-c2ncn(/C=C(/C(=O)O)c3cncc(F)c3)n2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C18H12F4N4O2/c1-10-2-11(4-13(3-10)18(20,21)22)16-24-9-26(25-16)8-15(17(27)28)12-5-14(19)7-23-6-12/h2-9H,1H3,(H,27,28)/b15-8+
• InChIKey: DKEJLLSANLHNMN-OVCLIPMQSA-N
• XLogP: 3.89
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.31
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
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 (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?

The IUPAC name of (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (CID 121367872) is (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?

The canonical SMILES for (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is Cc1cc(-c2ncn(/C=C(/C(=O)O)c3cncc(F)c3)n2)cc(C(F)(F)F)c1.

What is the InChIKey of (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?

The InChIKey is DKEJLLSANLHNMN-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H12F4N4O2/c1-10-2-11(4-13(3-10)18(20,21)22)16-24-9-26(25-16)8-15(17(27)28)12-5-14(19)7-23-6-12/h2-9H,1H3,(H,27,28)/b15-8+.

What are the key properties of (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?

(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid has a molecular weight of 392.31 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 121367872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121367872 — identifiers, structure, computed properties (public domain)

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