5-ethyl-3-methyltriazole-4-carboxylic acid

C6H9N3O2 — CID 84650121

IUPAC5-ethyl-3-methyltriazole-4-carboxylic acid
SMILESCCc1nnn(C)c1C(=O)O
InChIInChI=1S/C6H9N3O2/c1-3-4-5(6(10)11)9(2)8-7-4/h3H2,1-2H3,(H,10,11)
InChIKeyGASJBWJGOCLTAK-UHFFFAOYSA-N
MW155.16 g/mol
LogP0.08
Rot. Bonds2

About 5-ethyl-3-methyltriazole-4-carboxylic acid

5-ethyl-3-methyltriazole-4-carboxylic acid (PubChem CID 84650121) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 5-ethyl-3-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-3-methyltriazole-4-carboxylic acid
PubChem CID84650121
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name5-ethyl-3-methyltriazole-4-carboxylic acid
SMILESCCc1nnn(C)c1C(=O)O
InChIInChI=1S/C6H9N3O2/c1-3-4-5(6(10)11)9(2)8-7-4/h3H2,1-2H3,(H,10,11)
InChIKeyGASJBWJGOCLTAK-UHFFFAOYSA-N
XLogP0.08
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-methyltriazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-3-methyltriazole-4-carboxylic acid (CID 84650121) is 5-ethyl-3-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-3-methyltriazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-3-methyltriazole-4-carboxylic acid is CCc1nnn(C)c1C(=O)O.
What is the InChIKey of 5-ethyl-3-methyltriazole-4-carboxylic acid?
The InChIKey is GASJBWJGOCLTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-3-4-5(6(10)11)9(2)8-7-4/h3H2,1-2H3,(H,10,11).
What are the key properties of 5-ethyl-3-methyltriazole-4-carboxylic acid?
5-ethyl-3-methyltriazole-4-carboxylic acid has a molecular weight of 155.16 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 84650121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).