5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxylic acid

C9H13N3O3 — CID 90351246

IUPAC5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(CC2CCCOC2)n1
InChIInChI=1S/C9H13N3O3/c13-9(14)8-10-7(11-12-8)4-6-2-1-3-15-5-6/h6H,1-5H2,(H,13,14)(H,10,11,12)
InChIKeyGIUKZFCWNAOERR-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.47
Rot. Bonds3

About 5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxylic acid

5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxylic acid (PubChem CID 90351246) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxylic acid
PubChem CID90351246
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(CC2CCCOC2)n1
InChIInChI=1S/C9H13N3O3/c13-9(14)8-10-7(11-12-8)4-6-2-1-3-15-5-6/h6H,1-5H2,(H,13,14)(H,10,11,12)
InChIKeyGIUKZFCWNAOERR-UHFFFAOYSA-N
XLogP0.47
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxylic acid (CID 90351246) is 5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxylic acid is O=C(O)c1n[nH]c(CC2CCCOC2)n1.
What is the InChIKey of 5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxylic acid?
The InChIKey is GIUKZFCWNAOERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c13-9(14)8-10-7(11-12-8)4-6-2-1-3-15-5-6/h6H,1-5H2,(H,13,14)(H,10,11,12).
What are the key properties of 5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxylic acid?
5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxylic acid has a molecular weight of 211.22 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-3-ylmethyl)-1H-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 90351246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).