1-[6-[3-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]propyl]-3-pyridinyl]-2,2,2-trifluoroethanone

C21H15Cl2F3N6O — CID 159092022

About 1-[6-[3-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]propyl]-3-pyridinyl]-2,2,2-trifluoroethanone

1-[6-[3-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]propyl]-3-pyridinyl]-2,2,2-trifluoroethanone (PubChem CID 159092022) has the molecular formula C21H15Cl2F3N6O and a molecular weight of 495.29 g/mol. Its IUPAC name is 1-[6-[3-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]propyl]-3-pyridinyl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[6-[3-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]propyl]-3-pyridinyl]-2,2,2-trifluoroethanone
• PubChem CID: 159092022
• Molecular Formula: C21H15Cl2F3N6O
• Molecular Weight: 495.29 g/mol
• Exact Mass: 494.06
• IUPAC Name: 1-[6-[3-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]propyl]-3-pyridinyl]-2,2,2-trifluoroethanone
• SMILES: O=C(c1ccc(CCCNc2nc(-c3ccc(Cl)cc3Cl)cc3ncnn23)nc1)C(F)(F)F
• InChI: InChI=1S/C21H15Cl2F3N6O/c22-13-4-6-15(16(23)8-13)17-9-18-29-11-30-32(18)20(31-17)27-7-1-2-14-5-3-12(10-28-14)19(33)21(24,25)26/h3-6,8-11H,1-2,7H2,(H,27,31)
• InChIKey: KCEKEIOJUOUZQZ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 85.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.29
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]propyl]-3-pyridinyl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[6-[3-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]propyl]-3-pyridinyl]-2,2,2-trifluoroethanone (CID 159092022) is 1-[6-[3-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]propyl]-3-pyridinyl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[6-[3-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]propyl]-3-pyridinyl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[6-[3-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]propyl]-3-pyridinyl]-2,2,2-trifluoroethanone is O=C(c1ccc(CCCNc2nc(-c3ccc(Cl)cc3Cl)cc3ncnn23)nc1)C(F)(F)F.

What is the InChIKey of 1-[6-[3-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]propyl]-3-pyridinyl]-2,2,2-trifluoroethanone?

The InChIKey is KCEKEIOJUOUZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F3N6O/c22-13-4-6-15(16(23)8-13)17-9-18-29-11-30-32(18)20(31-17)27-7-1-2-14-5-3-12(10-28-14)19(33)21(24,25)26/h3-6,8-11H,1-2,7H2,(H,27,31).

What are the key properties of 1-[6-[3-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]propyl]-3-pyridinyl]-2,2,2-trifluoroethanone?

1-[6-[3-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]propyl]-3-pyridinyl]-2,2,2-trifluoroethanone has a molecular weight of 495.29 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3-[[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]propyl]-3-pyridinyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 159092022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).