5-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxylic acid

C5H4F3N3O2 — CID 165467285

IUPAC5-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1CC(F)(F)F
InChIInChI=1S/C5H4F3N3O2/c6-5(7,8)1-2-3(4(12)13)10-11-9-2/h1H2,(H,12,13)(H,9,10,11)
InChIKeyVFLMINIDYKEJCE-UHFFFAOYSA-N
MW195.10 g/mol
LogP0.61
Rot. Bonds2

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

5-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxylic acid (PubChem CID 165467285) has the molecular formula C5H4F3N3O2 and a molecular weight of 195.10 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxylic acid
PubChem CID165467285
Molecular FormulaC5H4F3N3O2
Molecular Weight195.10 g/mol
Exact Mass195.03
IUPAC Name5-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1CC(F)(F)F
InChIInChI=1S/C5H4F3N3O2/c6-5(7,8)1-2-3(4(12)13)10-11-9-2/h1H2,(H,12,13)(H,9,10,11)
InChIKeyVFLMINIDYKEJCE-UHFFFAOYSA-N
XLogP0.61
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.10
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-ethyl-1H-1,2,3-triazole-4-carboxylic acid
CID 13646829
5-(difluoromethyl)-2H-1,2,3-triazole-4-carboxylic acid
CID 102644455
4-(2,2,2-Trifluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid
CID 154984063
4-(1,2,2-Trifluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid
CID 175584208
1-Chloroethyltriazolecarboxylic
CID 129740125
5-(2-fluoropropan-2-yl)-2H-triazole-4-carboxylic acid
CID 83855068
ethyl 5-(pentafluoroethyl)-2H-1,2,3-triazole-4-carboxylate
CID 90481223
5-cyclopropyl-1H-1,2,3-triazole-4-carboxylic acid; trifluoroacetic acid
CID 137943623
5-(2,2,3,3-tetrafluoropropyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 165462238
ethyl 5-(1,1,2,2-tetrafluoroethyl)-1H-1,2,3-triazole-4-carboxylate
CID 165462439
5-(1,1-difluoro-2-methylpropan-2-yl)-1H-1,2,3-triazole-4-carboxylic acid
CID 165466585
methyl 5-(2,2,2-trifluoroethyl)-1H-1,2,3-triazole-4-carboxylate
CID 165466971

Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxylic acid (CID 165467285) is 5-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1CC(F)(F)F.
What is the InChIKey of 5-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxylic acid?
The InChIKey is VFLMINIDYKEJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3N3O2/c6-5(7,8)1-2-3(4(12)13)10-11-9-2/h1H2,(H,12,13)(H,9,10,11).
What are the key properties of 5-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxylic acid?
5-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxylic acid has a molecular weight of 195.10 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethyl)-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 165467285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).