sodium 2,2-dimethyl-3-[[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoate

C21H18F5N4NaO4 — CID 118020730

IUPACsodium 2,2-dimethyl-3-[[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoate
SMILESCC(C)(COc1ccc(-c2ccc(-c3nc(OCC(F)(F)C(F)(F)F)n[nH]3)cc2)cn1)C(=O)[O-].[Na+]
InChIInChI=1S/C21H19F5N4O4.Na/c1-19(2,17(31)32)10-33-15-8-7-14(9-27-15)12-3-5-13(6-4-12)16-28-18(30-29-16)34-11-20(22,23)21(24,25)26;/h3-9H,10-11H2,1-2H3,(H,31,32)(H,28,29,30);/q;+1/p-1
InChIKeyPIJHHBVPDQBPLG-UHFFFAOYSA-M
MW508.38 g/mol
LogP0.27
Rot. Bonds9

About sodium 2,2-dimethyl-3-[[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoate

sodium 2,2-dimethyl-3-[[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoate (PubChem CID 118020730) has the molecular formula C21H18F5N4NaO4 and a molecular weight of 508.38 g/mol. Its IUPAC name is sodium 2,2-dimethyl-3-[[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoate.

Molecular Properties

Compound Namesodium 2,2-dimethyl-3-[[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoate
PubChem CID118020730
Molecular FormulaC21H18F5N4NaO4
Molecular Weight508.38 g/mol
Exact Mass508.11
IUPAC Namesodium 2,2-dimethyl-3-[[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoate
SMILESCC(C)(COc1ccc(-c2ccc(-c3nc(OCC(F)(F)C(F)(F)F)n[nH]3)cc2)cn1)C(=O)[O-].[Na+]
InChIInChI=1S/C21H19F5N4O4.Na/c1-19(2,17(31)32)10-33-15-8-7-14(9-27-15)12-3-5-13(6-4-12)16-28-18(30-29-16)34-11-20(22,23)21(24,25)26;/h3-9H,10-11H2,1-2H3,(H,31,32)(H,28,29,30);/q;+1/p-1
InChIKeyPIJHHBVPDQBPLG-UHFFFAOYSA-M
XLogP0.27
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.38
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2,2-dimethyl-3-[[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoate?
The IUPAC name of sodium 2,2-dimethyl-3-[[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoate (CID 118020730) is sodium 2,2-dimethyl-3-[[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoate.
What is the SMILES notation for sodium 2,2-dimethyl-3-[[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoate?
The canonical SMILES for sodium 2,2-dimethyl-3-[[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoate is CC(C)(COc1ccc(-c2ccc(-c3nc(OCC(F)(F)C(F)(F)F)n[nH]3)cc2)cn1)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2,2-dimethyl-3-[[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoate?
The InChIKey is PIJHHBVPDQBPLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19F5N4O4.Na/c1-19(2,17(31)32)10-33-15-8-7-14(9-27-15)12-3-5-13(6-4-12)16-28-18(30-29-16)34-11-20(22,23)21(24,25)26;/h3-9H,10-11H2,1-2H3,(H,31,32)(H,28,29,30);/q;+1/p-1.
What are the key properties of sodium 2,2-dimethyl-3-[[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoate?
sodium 2,2-dimethyl-3-[[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoate has a molecular weight of 508.38 g/mol, XLogP of 0.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2-dimethyl-3-[[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 118020730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).