sodium 4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate

C5H5F3N3NaO3S — CID 23720354

IUPACsodium 4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate
SMILESCCn1c(C(F)(F)F)nnc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H6F3N3O3S.Na/c1-2-11-3(5(6,7)8)9-10-4(11)15(12,13)14;/h2H2,1H3,(H,12,13,14);/q;+1/p-1
InChIKeyPXMLSTJFCWIFQS-UHFFFAOYSA-M
MW267.16 g/mol
LogP-2.78
Rot. Bonds2

About sodium 4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate

sodium 4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate (PubChem CID 23720354) has the molecular formula C5H5F3N3NaO3S and a molecular weight of 267.16 g/mol. Its IUPAC name is sodium 4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate.

Molecular Properties

Compound Namesodium 4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate
PubChem CID23720354
Molecular FormulaC5H5F3N3NaO3S
Molecular Weight267.16 g/mol
Exact Mass266.99
IUPAC Namesodium 4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate
SMILESCCn1c(C(F)(F)F)nnc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H6F3N3O3S.Na/c1-2-11-3(5(6,7)8)9-10-4(11)15(12,13)14;/h2H2,1H3,(H,12,13,14);/q;+1/p-1
InChIKeyPXMLSTJFCWIFQS-UHFFFAOYSA-M
XLogP-2.78
TPSA87.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.16
LogP ≤ 5-2.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate?
The IUPAC name of sodium 4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate (CID 23720354) is sodium 4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate.
What is the SMILES notation for sodium 4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate?
The canonical SMILES for sodium 4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate is CCn1c(C(F)(F)F)nnc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate?
The InChIKey is PXMLSTJFCWIFQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H6F3N3O3S.Na/c1-2-11-3(5(6,7)8)9-10-4(11)15(12,13)14;/h2H2,1H3,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate?
sodium 4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate has a molecular weight of 267.16 g/mol, XLogP of -2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate is sourced from PubChem (CID 23720354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).