1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carboxylic acid

C13H19N3O3 — CID 79919425

IUPAC1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CCOC3(CCCCC3)C2)nn1
InChIInChI=1S/C13H19N3O3/c17-12(18)11-9-16(15-14-11)10-4-7-19-13(8-10)5-2-1-3-6-13/h9-10H,1-8H2,(H,17,18)
InChIKeyXAWVLVYJGIUVJC-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.03
Rot. Bonds2

About 1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carboxylic acid

1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carboxylic acid (PubChem CID 79919425) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carboxylic acid
PubChem CID79919425
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(C2CCOC3(CCCCC3)C2)nn1
InChIInChI=1S/C13H19N3O3/c17-12(18)11-9-16(15-14-11)10-4-7-19-13(8-10)5-2-1-3-6-13/h9-10H,1-8H2,(H,17,18)
InChIKeyXAWVLVYJGIUVJC-UHFFFAOYSA-N
XLogP2.03
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carboxylic acid (CID 79919425) is 1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carboxylic acid is O=C(O)c1cn(C2CCOC3(CCCCC3)C2)nn1.
What is the InChIKey of 1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carboxylic acid?
The InChIKey is XAWVLVYJGIUVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c17-12(18)11-9-16(15-14-11)10-4-7-19-13(8-10)5-2-1-3-6-13/h9-10H,1-8H2,(H,17,18).
What are the key properties of 1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carboxylic acid?
1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxaspiro[5.5]undecan-4-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 79919425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).