1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylic acid

C11H9N3O4 — CID 28819392

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc3c(c2)OCCO3)nn1
InChIInChI=1S/C11H9N3O4/c15-11(16)8-6-14(13-12-8)7-1-2-9-10(5-7)18-4-3-17-9/h1-2,5-6H,3-4H2,(H,15,16)
InChIKeyXZUIHMANNVXSEJ-UHFFFAOYSA-N
MW247.21 g/mol
LogP0.74
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylic acid

1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylic acid (PubChem CID 28819392) has the molecular formula C11H9N3O4 and a molecular weight of 247.21 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylic acid
PubChem CID28819392
Molecular FormulaC11H9N3O4
Molecular Weight247.21 g/mol
Exact Mass247.06
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc3c(c2)OCCO3)nn1
InChIInChI=1S/C11H9N3O4/c15-11(16)8-6-14(13-12-8)7-1-2-9-10(5-7)18-4-3-17-9/h1-2,5-6H,3-4H2,(H,15,16)
InChIKeyXZUIHMANNVXSEJ-UHFFFAOYSA-N
XLogP0.74
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylic acid (CID 28819392) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylic acid is O=C(O)c1cn(-c2ccc3c(c2)OCCO3)nn1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylic acid?
The InChIKey is XZUIHMANNVXSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4/c15-11(16)8-6-14(13-12-8)7-1-2-9-10(5-7)18-4-3-17-9/h1-2,5-6H,3-4H2,(H,15,16).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylic acid?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylic acid has a molecular weight of 247.21 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 28819392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).