1-(1-carboxyethyl)-5-cyclobutyltriazole-4-carboxylic acid

C10H13N3O4 — CID 82202471

IUPAC1-(1-carboxyethyl)-5-cyclobutyltriazole-4-carboxylic acid
SMILESCC(C(=O)O)n1nnc(C(=O)O)c1C1CCC1
InChIInChI=1S/C10H13N3O4/c1-5(9(14)15)13-8(6-3-2-4-6)7(10(16)17)11-12-13/h5-6H,2-4H2,1H3,(H,14,15)(H,16,17)
InChIKeyXLHDDAOTTGIZSP-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.89
Rot. Bonds4

About 1-(1-carboxyethyl)-5-cyclobutyltriazole-4-carboxylic acid

1-(1-carboxyethyl)-5-cyclobutyltriazole-4-carboxylic acid (PubChem CID 82202471) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is 1-(1-carboxyethyl)-5-cyclobutyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-carboxyethyl)-5-cyclobutyltriazole-4-carboxylic acid
PubChem CID82202471
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name1-(1-carboxyethyl)-5-cyclobutyltriazole-4-carboxylic acid
SMILESCC(C(=O)O)n1nnc(C(=O)O)c1C1CCC1
InChIInChI=1S/C10H13N3O4/c1-5(9(14)15)13-8(6-3-2-4-6)7(10(16)17)11-12-13/h5-6H,2-4H2,1H3,(H,14,15)(H,16,17)
InChIKeyXLHDDAOTTGIZSP-UHFFFAOYSA-N
XLogP0.89
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-1-(1-oxo-1-piperidin-1-ylpropan-2-yl)triazole-4-carboxylic acid
CID 62055276
5-cyclopropyl-1-[1-(dimethylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 62053744
5-cyclopentyl-1-(2-hydroxypropyl)triazole-4-carboxylic acid
CID 165475519
4-bromo-5-cyclobutyl-1-propan-2-ylpyrazole-3-carboxylic acid
CID 116858369
5-cyclopropyl-1-ethyltriazole-4-carboxylic acid
CID 62055602
2-(5-cyclopropyltetrazol-1-yl)propanoic acid
CID 66042385
1-[1-(cyclopentylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylic acid
CID 62055066
5-cyclopropyl-1-(4-methylpentyl)triazole-4-carboxylic acid
CID 83161633
1,5-dicyclopropyltriazole-4-carboxylic acid
CID 105446875
5-(oxolan-2-yl)-1-(1-phenylethyl)triazole-4-carboxylic acid
CID 82206155
ethyl 5-cyclopropyl-1-propan-2-yltriazole-4-carboxylate
CID 103106966
5-cyclobutyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid
CID 82202481

Frequently Asked Questions

What is the IUPAC name of 1-(1-carboxyethyl)-5-cyclobutyltriazole-4-carboxylic acid?
The IUPAC name of 1-(1-carboxyethyl)-5-cyclobutyltriazole-4-carboxylic acid (CID 82202471) is 1-(1-carboxyethyl)-5-cyclobutyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(1-carboxyethyl)-5-cyclobutyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(1-carboxyethyl)-5-cyclobutyltriazole-4-carboxylic acid is CC(C(=O)O)n1nnc(C(=O)O)c1C1CCC1.
What is the InChIKey of 1-(1-carboxyethyl)-5-cyclobutyltriazole-4-carboxylic acid?
The InChIKey is XLHDDAOTTGIZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-5(9(14)15)13-8(6-3-2-4-6)7(10(16)17)11-12-13/h5-6H,2-4H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 1-(1-carboxyethyl)-5-cyclobutyltriazole-4-carboxylic acid?
1-(1-carboxyethyl)-5-cyclobutyltriazole-4-carboxylic acid has a molecular weight of 239.23 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-carboxyethyl)-5-cyclobutyltriazole-4-carboxylic acid is sourced from PubChem (CID 82202471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).