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

C8H11N3O4 — CID 82202502

IUPAC1-(1-methoxy-1-oxobutan-2-yl)triazole-4-carboxylic acid
SMILESCCC(C(=O)OC)n1cc(C(=O)O)nn1
InChIInChI=1S/C8H11N3O4/c1-3-6(8(14)15-2)11-4-5(7(12)13)9-10-11/h4,6H,3H2,1-2H3,(H,12,13)
InChIKeyFKGQUHKCIHULBQ-UHFFFAOYSA-N
MW213.19 g/mol
LogP0.10
Rot. Bonds4

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

1-(1-methoxy-1-oxobutan-2-yl)triazole-4-carboxylic acid (PubChem CID 82202502) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 1-(1-methoxy-1-oxobutan-2-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-methoxy-1-oxobutan-2-yl)triazole-4-carboxylic acid
PubChem CID82202502
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name1-(1-methoxy-1-oxobutan-2-yl)triazole-4-carboxylic acid
SMILESCCC(C(=O)OC)n1cc(C(=O)O)nn1
InChIInChI=1S/C8H11N3O4/c1-3-6(8(14)15-2)11-4-5(7(12)13)9-10-11/h4,6H,3H2,1-2H3,(H,12,13)
InChIKeyFKGQUHKCIHULBQ-UHFFFAOYSA-N
XLogP0.10
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(4-chlorophenyl)propyl]triazole-4-carboxylic acid
CID 175670693
1-[1-(1-amino-1-oxobutan-2-yl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79310444
1-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid
CID 55134228
methyl (2S)-3-phenyl-2-(4-propyltriazol-1-yl)propanoate
CID 102385646
2-[4-(methylaminomethyl)triazol-1-yl]butanamide
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1-[(2S)-1-phenylpropan-2-yl]triazole-4-carboxylic acid
CID 129494665
1-[1-(tert-butylamino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 62060904
1-(2-methylbutyl)triazole-4-carboxylic acid
CID 62103315
3-(1-methoxy-1-oxobutan-2-yl)benzotriazole-4-carboxylic acid
CID 114283833
1-[2-(pentan-3-ylamino)ethyl]triazole-4-carboxylic acid
CID 103231103
2-[4-(2-hydroxyethyl)triazol-1-yl]butanamide
CID 62901797
methyl (2R)-2-[5-(hydroxymethyl)triazol-1-yl]butanoate
CID 124676407

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxy-1-oxobutan-2-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-(1-methoxy-1-oxobutan-2-yl)triazole-4-carboxylic acid (CID 82202502) is 1-(1-methoxy-1-oxobutan-2-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(1-methoxy-1-oxobutan-2-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(1-methoxy-1-oxobutan-2-yl)triazole-4-carboxylic acid is CCC(C(=O)OC)n1cc(C(=O)O)nn1.
What is the InChIKey of 1-(1-methoxy-1-oxobutan-2-yl)triazole-4-carboxylic acid?
The InChIKey is FKGQUHKCIHULBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-3-6(8(14)15-2)11-4-5(7(12)13)9-10-11/h4,6H,3H2,1-2H3,(H,12,13).
What are the key properties of 1-(1-methoxy-1-oxobutan-2-yl)triazole-4-carboxylic acid?
1-(1-methoxy-1-oxobutan-2-yl)triazole-4-carboxylic acid has a molecular weight of 213.19 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-1-oxobutan-2-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 82202502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).