1-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

C6H4F3N3O4 — CID 82202441

IUPAC1-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)Cn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C6H4F3N3O4/c7-6(8,9)4-3(5(15)16)10-11-12(4)1-2(13)14/h1H2,(H,13,14)(H,15,16)
InChIKeyLPXHEHGPWSDBFG-UHFFFAOYSA-N
MW239.11 g/mol
LogP0.08
Rot. Bonds3

About 1-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

1-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 82202441) has the molecular formula C6H4F3N3O4 and a molecular weight of 239.11 g/mol. Its IUPAC name is 1-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID82202441
Molecular FormulaC6H4F3N3O4
Molecular Weight239.11 g/mol
Exact Mass239.02
IUPAC Name1-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)Cn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C6H4F3N3O4/c7-6(8,9)4-3(5(15)16)10-11-12(4)1-2(13)14/h1H2,(H,13,14)(H,15,16)
InChIKeyLPXHEHGPWSDBFG-UHFFFAOYSA-N
XLogP0.08
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 82202441) is 1-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is O=C(O)Cn1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is LPXHEHGPWSDBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3N3O4/c7-6(8,9)4-3(5(15)16)10-11-12(4)1-2(13)14/h1H2,(H,13,14)(H,15,16).
What are the key properties of 1-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 239.11 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82202441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).