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

C7H6F3N3O2 — CID 71697247

IUPAC1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(C2CC2)c1C(F)(F)F
InChIInChI=1S/C7H6F3N3O2/c8-7(9,10)5-4(6(14)15)11-12-13(5)3-1-2-3/h3H,1-2H2,(H,14,15)
InChIKeyNDECZUSNAWDZJW-UHFFFAOYSA-N
MW221.14 g/mol
LogP1.33
Rot. Bonds2

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

1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 71697247) has the molecular formula C7H6F3N3O2 and a molecular weight of 221.14 g/mol. Its IUPAC name is 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID71697247
Molecular FormulaC7H6F3N3O2
Molecular Weight221.14 g/mol
Exact Mass221.04
IUPAC Name1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(C2CC2)c1C(F)(F)F
InChIInChI=1S/C7H6F3N3O2/c8-7(9,10)5-4(6(14)15)11-12-13(5)3-1-2-3/h3H,1-2H2,(H,14,15)
InChIKeyNDECZUSNAWDZJW-UHFFFAOYSA-N
XLogP1.33
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 71697247) is 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(C2CC2)c1C(F)(F)F.
What is the InChIKey of 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is NDECZUSNAWDZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3O2/c8-7(9,10)5-4(6(14)15)11-12-13(5)3-1-2-3/h3H,1-2H2,(H,14,15).
What are the key properties of 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 221.14 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 71697247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).