(E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-fluorophenyl)prop-2-enamide

C26H19ClFN5O — CID 135546841

About (E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 135546841) has the molecular formula C26H19ClFN5O and a molecular weight of 471.92 g/mol. Its IUPAC name is (E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-fluorophenyl)prop-2-enamide
• PubChem CID: 135546841
• Molecular Formula: C26H19ClFN5O
• Molecular Weight: 471.92 g/mol
• Exact Mass: 471.13
• IUPAC Name: (E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-fluorophenyl)prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(F)cc1)Nc1nc2n(n1)C(c1ccc(Cl)cc1)C=C(c1ccccc1)N2
• InChI: InChI=1S/C26H19ClFN5O/c27-20-11-9-19(10-12-20)23-16-22(18-4-2-1-3-5-18)29-26-31-25(32-33(23)26)30-24(34)15-8-17-6-13-21(28)14-7-17/h1-16,23H,(H2,29,30,31,32,34)/b15-8+
• InChIKey: IGBUIWKTBCWPFT-OVCLIPMQSA-N
• XLogP: 5.78
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.92
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
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)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-fluorophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-fluorophenyl)prop-2-enamide (CID 135546841) is (E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-fluorophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-fluorophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-fluorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)Nc1nc2n(n1)C(c1ccc(Cl)cc1)C=C(c1ccccc1)N2.

What is the InChIKey of (E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-fluorophenyl)prop-2-enamide?

The InChIKey is IGBUIWKTBCWPFT-OVCLIPMQSA-N. The full InChI is InChI=1S/C26H19ClFN5O/c27-20-11-9-19(10-12-20)23-16-22(18-4-2-1-3-5-18)29-26-31-25(32-33(23)26)30-24(34)15-8-17-6-13-21(28)14-7-17/h1-16,23H,(H2,29,30,31,32,34)/b15-8+.

What are the key properties of (E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-fluorophenyl)prop-2-enamide?

(E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 471.92 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 135546841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).