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

C4H3F3N3NaO3S — CID 23720353

IUPACsodium 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate
SMILESCn1c(C(F)(F)F)nnc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H4F3N3O3S.Na/c1-10-2(4(5,6)7)8-9-3(10)14(11,12)13;/h1H3,(H,11,12,13);/q;+1/p-1
InChIKeyQXAWFANHHPEASB-UHFFFAOYSA-M
MW253.14 g/mol
LogP-3.26
Rot. Bonds1

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

sodium 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate (PubChem CID 23720353) has the molecular formula C4H3F3N3NaO3S and a molecular weight of 253.14 g/mol. Its IUPAC name is sodium 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate.

Molecular Properties

Compound Namesodium 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate
PubChem CID23720353
Molecular FormulaC4H3F3N3NaO3S
Molecular Weight253.14 g/mol
Exact Mass252.97
IUPAC Namesodium 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate
SMILESCn1c(C(F)(F)F)nnc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H4F3N3O3S.Na/c1-10-2(4(5,6)7)8-9-3(10)14(11,12)13;/h1H3,(H,11,12,13);/q;+1/p-1
InChIKeyQXAWFANHHPEASB-UHFFFAOYSA-M
XLogP-3.26
TPSA87.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 5-3.26
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-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate?
The IUPAC name of sodium 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate (CID 23720353) is sodium 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate.
What is the SMILES notation for sodium 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate?
The canonical SMILES for sodium 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate is Cn1c(C(F)(F)F)nnc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate?
The InChIKey is QXAWFANHHPEASB-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H4F3N3O3S.Na/c1-10-2(4(5,6)7)8-9-3(10)14(11,12)13;/h1H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate?
sodium 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate has a molecular weight of 253.14 g/mol, XLogP of -3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate is sourced from PubChem (CID 23720353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).