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

C12H16N4O4 — CID 79310648

IUPAC1-[1-(oxane-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CN(C(=O)C3CCCOC3)C2)nn1
InChIInChI=1S/C12H16N4O4/c17-11(8-2-1-3-20-7-8)15-4-9(5-15)16-6-10(12(18)19)13-14-16/h6,8-9H,1-5,7H2,(H,18,19)
InChIKeyDBYDMBGDAZWJFQ-UHFFFAOYSA-N
MW280.28 g/mol
LogP-0.21
Rot. Bonds3

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

1-[1-(oxane-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79310648) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-[1-(oxane-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(oxane-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79310648
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name1-[1-(oxane-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CN(C(=O)C3CCCOC3)C2)nn1
InChIInChI=1S/C12H16N4O4/c17-11(8-2-1-3-20-7-8)15-4-9(5-15)16-6-10(12(18)19)13-14-16/h6,8-9H,1-5,7H2,(H,18,19)
InChIKeyDBYDMBGDAZWJFQ-UHFFFAOYSA-N
XLogP-0.21
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-oxolan-3-yl]-[3-(4-phenyltriazol-1-yl)azetidin-1-yl]methanone
CID 97342620
1-[1-[(2R)-pyrrolidine-2-carbonyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 104901262
1-(1-prop-2-ynoylazetidin-3-yl)triazole-4-carboxylic acid
CID 79309642
1-[1-(3-cyclopentylpropanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 75356198
1-[1-[cyclopentyl(methyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79309643
[(3S)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-[(3S)-oxolan-3-yl]methanone
CID 129354702
1-[1-(2-methylpiperidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79310630
1-[1-(2-methylpropanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79308885
1-[1-(3,4-dimethylpyrrolidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311104
1-[1-(tert-butylcarbamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311077
1-[1-(4-aminopiperidine-1-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311493
1-[(1R,2S)-2-(oxan-3-ylamino)cyclohexyl]triazole-4-carboxylic acid
CID 154771376

Frequently Asked Questions

What is the IUPAC name of 1-[1-(oxane-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(oxane-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid (CID 79310648) is 1-[1-(oxane-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(oxane-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(oxane-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid is O=C(O)c1cn(C2CN(C(=O)C3CCCOC3)C2)nn1.
What is the InChIKey of 1-[1-(oxane-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is DBYDMBGDAZWJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c17-11(8-2-1-3-20-7-8)15-4-9(5-15)16-6-10(12(18)19)13-14-16/h6,8-9H,1-5,7H2,(H,18,19).
What are the key properties of 1-[1-(oxane-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-(oxane-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of -0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(oxane-3-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79310648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).