1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

C10H13F3N4O2 — CID 82211008

IUPAC1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CCN2CCCC2)c1C(F)(F)F
InChIInChI=1S/C10H13F3N4O2/c11-10(12,13)8-7(9(18)19)14-15-17(8)6-5-16-3-1-2-4-16/h1-6H2,(H,18,19)
InChIKeyRYDFTTOKFHYMTG-UHFFFAOYSA-N
MW278.23 g/mol
LogP1.09
Rot. Bonds4

About 1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 82211008) has the molecular formula C10H13F3N4O2 and a molecular weight of 278.23 g/mol. Its IUPAC name is 1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID82211008
Molecular FormulaC10H13F3N4O2
Molecular Weight278.23 g/mol
Exact Mass278.10
IUPAC Name1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CCN2CCCC2)c1C(F)(F)F
InChIInChI=1S/C10H13F3N4O2/c11-10(12,13)8-7(9(18)19)14-15-17(8)6-5-16-3-1-2-4-16/h1-6H2,(H,18,19)
InChIKeyRYDFTTOKFHYMTG-UHFFFAOYSA-N
XLogP1.09
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 82211008) is 1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(CCN2CCCC2)c1C(F)(F)F.
What is the InChIKey of 1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is RYDFTTOKFHYMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O2/c11-10(12,13)8-7(9(18)19)14-15-17(8)6-5-16-3-1-2-4-16/h1-6H2,(H,18,19).
What are the key properties of 1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 278.23 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82211008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).