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

C4H4F3N3O3S — CID 10933308

IUPAC4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid
SMILESCn1c(C(F)(F)F)nnc1S(=O)(=O)O
InChIInChI=1S/C4H4F3N3O3S/c1-10-2(4(5,6)7)8-9-3(10)14(11,12)13/h1H3,(H,11,12,13)
InChIKeyHEBZDOYAZNOBGA-UHFFFAOYSA-N
MW231.16 g/mol
LogP0.08
Rot. Bonds1

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

4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid (PubChem CID 10933308) has the molecular formula C4H4F3N3O3S and a molecular weight of 231.16 g/mol. Its IUPAC name is 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid.

Molecular Properties

Compound Name4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid
PubChem CID10933308
Molecular FormulaC4H4F3N3O3S
Molecular Weight231.16 g/mol
Exact Mass230.99
IUPAC Name4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid
SMILESCn1c(C(F)(F)F)nnc1S(=O)(=O)O
InChIInChI=1S/C4H4F3N3O3S/c1-10-2(4(5,6)7)8-9-3(10)14(11,12)13/h1H3,(H,11,12,13)
InChIKeyHEBZDOYAZNOBGA-UHFFFAOYSA-N
XLogP0.08
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.16
LogP ≤ 50.08
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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Related Compounds

4-Ethyl-3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazole
CID 11085979
3-methanesulfonyl-4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazole
CID 15279174
3-(Difluoromethyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole
CID 18931522
1-methyl-3-trifluoromethyl-5-methylsulfonyl-1H-1,2,4-triazole
CID 21298098
4-Ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid
CID 21475360
sodium 4-methyl-5-trifluoromethyl-4H-1,2,4-triazole-3-sulphonate
CID 23720353
Sodium;4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate
CID 23720354
4-Methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate
CID 40580666
1-Methyl-3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazole
CID 57552051
Sodium;4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid;hydride
CID 173328328
Sodium;hydride;4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid
CID 173328331
4-Methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfinic acid
CID 70328707

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid?
The IUPAC name of 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid (CID 10933308) is 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid.
What is the SMILES notation for 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid?
The canonical SMILES for 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid is Cn1c(C(F)(F)F)nnc1S(=O)(=O)O.
What is the InChIKey of 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid?
The InChIKey is HEBZDOYAZNOBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F3N3O3S/c1-10-2(4(5,6)7)8-9-3(10)14(11,12)13/h1H3,(H,11,12,13).
What are the key properties of 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid?
4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid has a molecular weight of 231.16 g/mol, XLogP of 0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid is sourced from PubChem (CID 10933308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).