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

C5H6F3N3O3S — CID 21475360

IUPAC4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid
SMILESCCn1c(C(F)(F)F)nnc1S(=O)(=O)O
InChIInChI=1S/C5H6F3N3O3S/c1-2-11-3(5(6,7)8)9-10-4(11)15(12,13)14/h2H2,1H3,(H,12,13,14)
InChIKeyNERYYZWTMKKYNW-UHFFFAOYSA-N
MW245.18 g/mol
LogP0.56
Rot. Bonds2

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

4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid (PubChem CID 21475360) has the molecular formula C5H6F3N3O3S and a molecular weight of 245.18 g/mol. Its IUPAC name is 4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid.

Molecular Properties

Compound Name4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid
PubChem CID21475360
Molecular FormulaC5H6F3N3O3S
Molecular Weight245.18 g/mol
Exact Mass245.01
IUPAC Name4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid
SMILESCCn1c(C(F)(F)F)nnc1S(=O)(=O)O
InChIInChI=1S/C5H6F3N3O3S/c1-2-11-3(5(6,7)8)9-10-4(11)15(12,13)14/h2H2,1H3,(H,12,13,14)
InChIKeyNERYYZWTMKKYNW-UHFFFAOYSA-N
XLogP0.56
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.18
LogP ≤ 50.56
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-Methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid
CID 10933308
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-[3-(Trifluoromethyl)-1,2,4-triazol-4-yl]ethanesulfonic acid
CID 18935491
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
1-Ethyl-5-methylsulfonyl-3-(trifluoromethyl)-1,2,4-triazole
CID 69660780
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
4-Ethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,2,4-triazole-3-sulfonyl chloride
CID 103311340

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid?
The IUPAC name of 4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid (CID 21475360) is 4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid.
What is the SMILES notation for 4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid?
The canonical SMILES for 4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid is CCn1c(C(F)(F)F)nnc1S(=O)(=O)O.
What is the InChIKey of 4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid?
The InChIKey is NERYYZWTMKKYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3O3S/c1-2-11-3(5(6,7)8)9-10-4(11)15(12,13)14/h2H2,1H3,(H,12,13,14).
What are the key properties of 4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid?
4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid has a molecular weight of 245.18 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid is sourced from PubChem (CID 21475360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).