1-[1-(furan-3-ylsulfonyl)piperidin-3-yl]triazole-4-carboxylic acid

C12H14N4O5S — CID 146092901

IUPAC1-[1-(furan-3-ylsulfonyl)piperidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CCCN(S(=O)(=O)c3ccoc3)C2)nn1
InChIInChI=1S/C12H14N4O5S/c17-12(18)11-7-16(14-13-11)9-2-1-4-15(6-9)22(19,20)10-3-5-21-8-10/h3,5,7-9H,1-2,4,6H2,(H,17,18)
InChIKeyAVTNIHLGFRWLLR-UHFFFAOYSA-N
MW326.33 g/mol
LogP0.60
Rot. Bonds4

About 1-[1-(furan-3-ylsulfonyl)piperidin-3-yl]triazole-4-carboxylic acid

1-[1-(furan-3-ylsulfonyl)piperidin-3-yl]triazole-4-carboxylic acid (PubChem CID 146092901) has the molecular formula C12H14N4O5S and a molecular weight of 326.33 g/mol. Its IUPAC name is 1-[1-(furan-3-ylsulfonyl)piperidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(furan-3-ylsulfonyl)piperidin-3-yl]triazole-4-carboxylic acid
PubChem CID146092901
Molecular FormulaC12H14N4O5S
Molecular Weight326.33 g/mol
Exact Mass326.07
IUPAC Name1-[1-(furan-3-ylsulfonyl)piperidin-3-yl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CCCN(S(=O)(=O)c3ccoc3)C2)nn1
InChIInChI=1S/C12H14N4O5S/c17-12(18)11-7-16(14-13-11)9-2-1-4-15(6-9)22(19,20)10-3-5-21-8-10/h3,5,7-9H,1-2,4,6H2,(H,17,18)
InChIKeyAVTNIHLGFRWLLR-UHFFFAOYSA-N
XLogP0.60
TPSA118.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]triazole-4-carboxylic acid
CID 146134344
1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazole-4-carboxylic acid
CID 129494797
1-(furan-3-ylsulfonyl)piperidine-3-carboxylic acid
CID 120968848
1-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)triazole-4-carboxylic acid
CID 79312190
1-[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide
CID 26337547
1-[(3R)-1-cyclobutylpyrrolidin-3-yl]triazole-4-carboxylic acid
CID 129493827
1-(1-thiophen-2-ylsulfonylazetidin-3-yl)triazole-4-carboxylic acid
CID 79311323
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide
CID 45206580
1-[(3R)-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(2-methoxyethyl)triazole-4-carboxamide
CID 42348901
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]-N-(2-methylpropyl)triazole-4-carboxamide
CID 45190448
1-[1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]triazole-4-carboxylic acid
CID 154744231
[1-[(3R)-1-methylsulfonylpiperidin-3-yl]triazol-4-yl]methanol
CID 129496204

Frequently Asked Questions

What is the IUPAC name of 1-[1-(furan-3-ylsulfonyl)piperidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(furan-3-ylsulfonyl)piperidin-3-yl]triazole-4-carboxylic acid (CID 146092901) is 1-[1-(furan-3-ylsulfonyl)piperidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(furan-3-ylsulfonyl)piperidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(furan-3-ylsulfonyl)piperidin-3-yl]triazole-4-carboxylic acid is O=C(O)c1cn(C2CCCN(S(=O)(=O)c3ccoc3)C2)nn1.
What is the InChIKey of 1-[1-(furan-3-ylsulfonyl)piperidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is AVTNIHLGFRWLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O5S/c17-12(18)11-7-16(14-13-11)9-2-1-4-15(6-9)22(19,20)10-3-5-21-8-10/h3,5,7-9H,1-2,4,6H2,(H,17,18).
What are the key properties of 1-[1-(furan-3-ylsulfonyl)piperidin-3-yl]triazole-4-carboxylic acid?
1-[1-(furan-3-ylsulfonyl)piperidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 326.33 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(furan-3-ylsulfonyl)piperidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 146092901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).