1-[1-(6-oxopyran-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid

C12H10N4O5 — CID 79310852

IUPAC1-[1-(6-oxopyran-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CN(C(=O)c3ccc(=O)oc3)C2)nn1
InChIInChI=1S/C12H10N4O5/c17-10-2-1-7(6-21-10)11(18)15-3-8(4-15)16-5-9(12(19)20)13-14-16/h1-2,5-6,8H,3-4H2,(H,19,20)
InChIKeyKTEKNCPFBUASNR-UHFFFAOYSA-N
MW290.24 g/mol
LogP-0.37
Rot. Bonds3

About 1-[1-(6-oxopyran-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid

1-[1-(6-oxopyran-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79310852) has the molecular formula C12H10N4O5 and a molecular weight of 290.24 g/mol. Its IUPAC name is 1-[1-(6-oxopyran-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(6-oxopyran-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79310852
Molecular FormulaC12H10N4O5
Molecular Weight290.24 g/mol
Exact Mass290.07
IUPAC Name1-[1-(6-oxopyran-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CN(C(=O)c3ccc(=O)oc3)C2)nn1
InChIInChI=1S/C12H10N4O5/c17-10-2-1-7(6-21-10)11(18)15-3-8(4-15)16-5-9(12(19)20)13-14-16/h1-2,5-6,8H,3-4H2,(H,19,20)
InChIKeyKTEKNCPFBUASNR-UHFFFAOYSA-N
XLogP-0.37
TPSA118.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(3-iodobenzoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79310613
1-[1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79310641
1-[1-(5-fluoropyridine-2-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 104638330
1-[1-(5-bromopyridine-2-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309369
1-[1-(2-methylpropanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79308885
1-(1-prop-2-ynoylazetidin-3-yl)triazole-4-carboxylic acid
CID 79309642
1-[1-(3,4-dimethylpyrrolidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311104
5-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]pyran-2-one
CID 919353
1-[1-(phenylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79312333
1-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309150
1-[1-(oxane-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79310648
5-[(3R)-3-aminopyrrolidine-1-carbonyl]pyran-2-one
CID 94339974

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-oxopyran-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(6-oxopyran-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid (CID 79310852) is 1-[1-(6-oxopyran-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(6-oxopyran-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(6-oxopyran-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid is O=C(O)c1cn(C2CN(C(=O)c3ccc(=O)oc3)C2)nn1.
What is the InChIKey of 1-[1-(6-oxopyran-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is KTEKNCPFBUASNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O5/c17-10-2-1-7(6-21-10)11(18)15-3-8(4-15)16-5-9(12(19)20)13-14-16/h1-2,5-6,8H,3-4H2,(H,19,20).
What are the key properties of 1-[1-(6-oxopyran-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-(6-oxopyran-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 290.24 g/mol, XLogP of -0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-oxopyran-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79310852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).