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

C4H5F3N3NaO3S — CID 173328331

IUPACsodium;hydride;4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid
SMILESCn1c(C(F)(F)F)nnc1S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C4H4F3N3O3S.Na.H/c1-10-2(4(5,6)7)8-9-3(10)14(11,12)13;;/h1H3,(H,11,12,13);;/q;+1;-1
InChIKeyZVRXPVHDUMLVIL-UHFFFAOYSA-N
MW255.15 g/mol
LogP-2.80
Rot. Bonds1

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

sodium;hydride;4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid (PubChem CID 173328331) has the molecular formula C4H5F3N3NaO3S and a molecular weight of 255.15 g/mol. Its IUPAC name is sodium;hydride;4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid.

Molecular Properties

Compound Namesodium;hydride;4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid
PubChem CID173328331
Molecular FormulaC4H5F3N3NaO3S
Molecular Weight255.15 g/mol
Exact Mass254.99
IUPAC Namesodium;hydride;4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid
SMILESCn1c(C(F)(F)F)nnc1S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C4H4F3N3O3S.Na.H/c1-10-2(4(5,6)7)8-9-3(10)14(11,12)13;;/h1H3,(H,11,12,13);;/q;+1;-1
InChIKeyZVRXPVHDUMLVIL-UHFFFAOYSA-N
XLogP-2.80
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 5-2.80
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;hydride;4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid?
The IUPAC name of sodium;hydride;4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid (CID 173328331) is sodium;hydride;4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid.
What is the SMILES notation for sodium;hydride;4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid?
The canonical SMILES for sodium;hydride;4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid is Cn1c(C(F)(F)F)nnc1S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid?
The InChIKey is ZVRXPVHDUMLVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F3N3O3S.Na.H/c1-10-2(4(5,6)7)8-9-3(10)14(11,12)13;;/h1H3,(H,11,12,13);;/q;+1;-1.
What are the key properties of sodium;hydride;4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid?
sodium;hydride;4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid has a molecular weight of 255.15 g/mol, XLogP of -2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid is sourced from PubChem (CID 173328331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).