1-[2-(cyclopentylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

C11H13F3N4O3 — CID 94942576

IUPAC1-[2-(cyclopentylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(Cn1nnc(C(=O)O)c1C(F)(F)F)NC1CCCC1
InChIInChI=1S/C11H13F3N4O3/c12-11(13,14)9-8(10(20)21)16-17-18(9)5-7(19)15-6-3-1-2-4-6/h6H,1-5H2,(H,15,19)(H,20,21)
InChIKeyLULMUGLBIZHDFB-UHFFFAOYSA-N
MW306.24 g/mol
LogP1.05
Rot. Bonds4

About 1-[2-(cyclopentylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

1-[2-(cyclopentylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 94942576) has the molecular formula C11H13F3N4O3 and a molecular weight of 306.24 g/mol. Its IUPAC name is 1-[2-(cyclopentylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(cyclopentylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID94942576
Molecular FormulaC11H13F3N4O3
Molecular Weight306.24 g/mol
Exact Mass306.09
IUPAC Name1-[2-(cyclopentylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(Cn1nnc(C(=O)O)c1C(F)(F)F)NC1CCCC1
InChIInChI=1S/C11H13F3N4O3/c12-11(13,14)9-8(10(20)21)16-17-18(9)5-7(19)15-6-3-1-2-4-6/h6H,1-5H2,(H,15,19)(H,20,21)
InChIKeyLULMUGLBIZHDFB-UHFFFAOYSA-N
XLogP1.05
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopentylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(cyclopentylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 94942576) is 1-[2-(cyclopentylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(cyclopentylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(cyclopentylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is O=C(Cn1nnc(C(=O)O)c1C(F)(F)F)NC1CCCC1.
What is the InChIKey of 1-[2-(cyclopentylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is LULMUGLBIZHDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O3/c12-11(13,14)9-8(10(20)21)16-17-18(9)5-7(19)15-6-3-1-2-4-6/h6H,1-5H2,(H,15,19)(H,20,21).
What are the key properties of 1-[2-(cyclopentylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-[2-(cyclopentylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 306.24 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopentylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 94942576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).