sodium;4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid;hydride

C5H7F3N3NaO3S — CID 173328328

IUPACsodium;4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid;hydride
SMILESCCn1c(C(F)(F)F)nnc1S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C5H6F3N3O3S.Na.H/c1-2-11-3(5(6,7)8)9-10-4(11)15(12,13)14;;/h2H2,1H3,(H,12,13,14);;/q;+1;-1
InChIKeyYGZCDYRFRIICAD-UHFFFAOYSA-N
MW269.18 g/mol
LogP-2.32
Rot. Bonds2

About sodium;4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid;hydride

sodium;4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid;hydride (PubChem CID 173328328) has the molecular formula C5H7F3N3NaO3S and a molecular weight of 269.18 g/mol. Its IUPAC name is sodium;4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid;hydride
PubChem CID173328328
Molecular FormulaC5H7F3N3NaO3S
Molecular Weight269.18 g/mol
Exact Mass269.01
IUPAC Namesodium;4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid;hydride
SMILESCCn1c(C(F)(F)F)nnc1S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C5H6F3N3O3S.Na.H/c1-2-11-3(5(6,7)8)9-10-4(11)15(12,13)14;;/h2H2,1H3,(H,12,13,14);;/q;+1;-1
InChIKeyYGZCDYRFRIICAD-UHFFFAOYSA-N
XLogP-2.32
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 5-2.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-sulfonic acid;hydride?
The IUPAC name of sodium;4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid;hydride (CID 173328328) is sodium;4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid;hydride.
What is the SMILES notation for sodium;4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid;hydride?
The canonical SMILES for sodium;4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid;hydride is CCn1c(C(F)(F)F)nnc1S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid;hydride?
The InChIKey is YGZCDYRFRIICAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3O3S.Na.H/c1-2-11-3(5(6,7)8)9-10-4(11)15(12,13)14;;/h2H2,1H3,(H,12,13,14);;/q;+1;-1.
What are the key properties of sodium;4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid;hydride?
sodium;4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid;hydride has a molecular weight of 269.18 g/mol, XLogP of -2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid;hydride is sourced from PubChem (CID 173328328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).