1-(1-methoxy-1-oxopropan-2-yl)triazole-4-carboxylic acid

C7H9N3O4 — CID 82202498

IUPAC1-(1-methoxy-1-oxopropan-2-yl)triazole-4-carboxylic acid
SMILESCOC(=O)C(C)n1cc(C(=O)O)nn1
InChIInChI=1S/C7H9N3O4/c1-4(7(13)14-2)10-3-5(6(11)12)8-9-10/h3-4H,1-2H3,(H,11,12)
InChIKeyBJOQVJXFYIRRQZ-UHFFFAOYSA-N
MW199.17 g/mol
LogP-0.29
Rot. Bonds3

About 1-(1-methoxy-1-oxopropan-2-yl)triazole-4-carboxylic acid

1-(1-methoxy-1-oxopropan-2-yl)triazole-4-carboxylic acid (PubChem CID 82202498) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is 1-(1-methoxy-1-oxopropan-2-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-methoxy-1-oxopropan-2-yl)triazole-4-carboxylic acid
PubChem CID82202498
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name1-(1-methoxy-1-oxopropan-2-yl)triazole-4-carboxylic acid
SMILESCOC(=O)C(C)n1cc(C(=O)O)nn1
InChIInChI=1S/C7H9N3O4/c1-4(7(13)14-2)10-3-5(6(11)12)8-9-10/h3-4H,1-2H3,(H,11,12)
InChIKeyBJOQVJXFYIRRQZ-UHFFFAOYSA-N
XLogP-0.29
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxy-1-oxopropan-2-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-(1-methoxy-1-oxopropan-2-yl)triazole-4-carboxylic acid (CID 82202498) is 1-(1-methoxy-1-oxopropan-2-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(1-methoxy-1-oxopropan-2-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(1-methoxy-1-oxopropan-2-yl)triazole-4-carboxylic acid is COC(=O)C(C)n1cc(C(=O)O)nn1.
What is the InChIKey of 1-(1-methoxy-1-oxopropan-2-yl)triazole-4-carboxylic acid?
The InChIKey is BJOQVJXFYIRRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-4(7(13)14-2)10-3-5(6(11)12)8-9-10/h3-4H,1-2H3,(H,11,12).
What are the key properties of 1-(1-methoxy-1-oxopropan-2-yl)triazole-4-carboxylic acid?
1-(1-methoxy-1-oxopropan-2-yl)triazole-4-carboxylic acid has a molecular weight of 199.17 g/mol, XLogP of -0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-1-oxopropan-2-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 82202498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).