5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylic acid

C4H2F3N3O2 — CID 28948850

IUPAC5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C4H2F3N3O2/c5-4(6,7)3-8-1(2(11)12)9-10-3/h(H,11,12)(H,8,9,10)
InChIKeyLFQNIGPMFGXDDD-UHFFFAOYSA-N
MW181.07 g/mol
LogP0.52
Rot. Bonds1

About 5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylic acid

5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylic acid (PubChem CID 28948850) has the molecular formula C4H2F3N3O2 and a molecular weight of 181.07 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylic acid
PubChem CID28948850
Molecular FormulaC4H2F3N3O2
Molecular Weight181.07 g/mol
Exact Mass181.01
IUPAC Name5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C4H2F3N3O2/c5-4(6,7)3-8-1(2(11)12)9-10-3/h(H,11,12)(H,8,9,10)
InChIKeyLFQNIGPMFGXDDD-UHFFFAOYSA-N
XLogP0.52
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.07
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylic acid (CID 28948850) is 5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylic acid is O=C(O)c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylic acid?
The InChIKey is LFQNIGPMFGXDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F3N3O2/c5-4(6,7)3-8-1(2(11)12)9-10-3/h(H,11,12)(H,8,9,10).
What are the key properties of 5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylic acid?
5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylic acid has a molecular weight of 181.07 g/mol, XLogP of 0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 28948850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).