5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile

C14H11F2N6PS — CID 170147279

About 5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile

5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile (PubChem CID 170147279) has the molecular formula C14H11F2N6PS and a molecular weight of 364.32 g/mol. Its IUPAC name is 5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
• PubChem CID: 170147279
• Molecular Formula: C14H11F2N6PS
• Molecular Weight: 364.32 g/mol
• Exact Mass: 364.05
• IUPAC Name: 5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
• SMILES: CCc1sc(-c2ccc(C(F)(F)P)cn2)nc1-c1n[nH]nc1C#N
• InChI: InChI=1S/C14H11F2N6PS/c1-2-10-12(11-9(5-17)20-22-21-11)19-13(24-10)8-4-3-7(6-18-8)14(15,16)23/h3-4,6H,2,23H2,1H3,(H,20,21,22)
• InChIKey: YWAQKKSASKTFMU-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 91.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.32
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?

The IUPAC name of 5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile (CID 170147279) is 5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile.

What is the SMILES notation for 5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?

The canonical SMILES for 5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile is CCc1sc(-c2ccc(C(F)(F)P)cn2)nc1-c1n[nH]nc1C#N.

What is the InChIKey of 5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?

The InChIKey is YWAQKKSASKTFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N6PS/c1-2-10-12(11-9(5-17)20-22-21-11)19-13(24-10)8-4-3-7(6-18-8)14(15,16)23/h3-4,6H,2,23H2,1H3,(H,20,21,22).

What are the key properties of 5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?

5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile has a molecular weight of 364.32 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 170147279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).