sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate

C9H5FN3NaO3 — CID 156635096

IUPACsodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate
SMILESO=C([O-])c1[nH]nnc1Oc1ccc(F)cc1.[Na+]
InChIInChI=1S/C9H6FN3O3.Na/c10-5-1-3-6(4-2-5)16-8-7(9(14)15)11-13-12-8;/h1-4H,(H,14,15)(H,11,12,13);/q;+1/p-1
InChIKeyNETIVOICZOKVIL-UHFFFAOYSA-M
MW245.15 g/mol
LogP-2.90
Rot. Bonds3

About sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate

sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate (PubChem CID 156635096) has the molecular formula C9H5FN3NaO3 and a molecular weight of 245.15 g/mol. Its IUPAC name is sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate.

Molecular Properties

Compound Namesodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate
PubChem CID156635096
Molecular FormulaC9H5FN3NaO3
Molecular Weight245.15 g/mol
Exact Mass245.02
IUPAC Namesodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate
SMILESO=C([O-])c1[nH]nnc1Oc1ccc(F)cc1.[Na+]
InChIInChI=1S/C9H6FN3O3.Na/c10-5-1-3-6(4-2-5)16-8-7(9(14)15)11-13-12-8;/h1-4H,(H,14,15)(H,11,12,13);/q;+1/p-1
InChIKeyNETIVOICZOKVIL-UHFFFAOYSA-M
XLogP-2.90
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.15
LogP ≤ 5-2.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate?
The IUPAC name of sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate (CID 156635096) is sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate.
What is the SMILES notation for sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate?
The canonical SMILES for sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate is O=C([O-])c1[nH]nnc1Oc1ccc(F)cc1.[Na+].
What is the InChIKey of sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate?
The InChIKey is NETIVOICZOKVIL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6FN3O3.Na/c10-5-1-3-6(4-2-5)16-8-7(9(14)15)11-13-12-8;/h1-4H,(H,14,15)(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate?
sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate has a molecular weight of 245.15 g/mol, XLogP of -2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate is sourced from PubChem (CID 156635096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).