5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylic acid

C6H5F4N3O2 — CID 165462238

IUPAC5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1CC(F)(F)C(F)F
InChIInChI=1S/C6H5F4N3O2/c7-5(8)6(9,10)1-2-3(4(14)15)12-13-11-2/h5H,1H2,(H,14,15)(H,11,12,13)
InChIKeyLJTYYTGHPSDUHL-UHFFFAOYSA-N
MW227.12 g/mol
LogP0.95
Rot. Bonds4

About 5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylic acid

5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylic acid (PubChem CID 165462238) has the molecular formula C6H5F4N3O2 and a molecular weight of 227.12 g/mol. Its IUPAC name is 5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylic acid
PubChem CID165462238
Molecular FormulaC6H5F4N3O2
Molecular Weight227.12 g/mol
Exact Mass227.03
IUPAC Name5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1CC(F)(F)C(F)F
InChIInChI=1S/C6H5F4N3O2/c7-5(8)6(9,10)1-2-3(4(14)15)12-13-11-2/h5H,1H2,(H,14,15)(H,11,12,13)
InChIKeyLJTYYTGHPSDUHL-UHFFFAOYSA-N
XLogP0.95
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.12
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-1H-1,2,3-triazole-4-carboxylic acid
CID 13646829
4-(3,3,3-Trifluoropropyl)-1,2,5-oxadiazole-3-carboxylic acid
CID 174354916
5-[(4,4-difluorocyclohexyl)methyl]-2H-triazole-4-carboxylic acid
CID 175397055
5-cyclopropyl-1H-1,2,3-triazole-4-carboxylic acid; trifluoroacetic acid
CID 137943623
5-(1,1-difluoro-2-methylpropan-2-yl)-1H-1,2,3-triazole-4-carboxylic acid
CID 165466585
5-(2,2,2-trifluoroethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 165467285
5-(1,1,2,2-tetrafluoroethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 165467354
5-(1,1-difluoropropyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 165467444
methyl 5-(2,2,3,3-tetrafluoropropyl)-1H-1,2,3-triazole-4-carboxylate
CID 165467557
5-(1-amino-3,3-difluoropropyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 165717552
5-(3,3-difluorocyclopentyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 165831867
5-(1,1-difluoropentan-3-yl)-1H-1,2,3-triazole-4-carboxylic acid
CID 165831868

Frequently Asked Questions

What is the IUPAC name of 5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylic acid (CID 165462238) is 5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1CC(F)(F)C(F)F.
What is the InChIKey of 5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylic acid?
The InChIKey is LJTYYTGHPSDUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F4N3O2/c7-5(8)6(9,10)1-2-3(4(14)15)12-13-11-2/h5H,1H2,(H,14,15)(H,11,12,13).
What are the key properties of 5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylic acid?
5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylic acid has a molecular weight of 227.12 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,3,3-tetrafluoropropyl)-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 165462238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).