4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene

C₁₃H₇FN₄S — CID 139365305

About 4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene

4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene (PubChem CID 139365305) has the molecular formula C₁₃H₇FN₄S and a molecular weight of 270.29 g/mol. Its IUPAC name is 4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene.

Molecular Properties

• Compound Name: 4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
• PubChem CID: 139365305
• Molecular Formula: C₁₃H₇FN₄S
• Molecular Weight: 270.29 g/mol
• Exact Mass: 270.04
• IUPAC Name: 4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
• SMILES: Fc1cc(-c2nc3[nH]c4ccncc4c3s2)ccn1
• InChI: InChI=1S/C13H7FN4S/c14-10-5-7(1-4-16-10)13-18-12-11(19-13)8-6-15-3-2-9(8)17-12/h1-6,17H
• InChIKey: FZEZSALLNCVUHE-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	270.29
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?

The IUPAC name of 4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene (CID 139365305) is 4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene.

What is the SMILES notation for 4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?

The canonical SMILES for 4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene is Fc1cc(-c2nc3[nH]c4ccncc4c3s2)ccn1.

What is the InChIKey of 4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?

The InChIKey is FZEZSALLNCVUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7FN4S/c14-10-5-7(1-4-16-10)13-18-12-11(19-13)8-6-15-3-2-9(8)17-12/h1-6,17H.

What are the key properties of 4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?

4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene has a molecular weight of 270.29 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene is sourced from PubChem (CID 139365305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139365305 — identifiers, structure, computed properties (public domain)

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