4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid

C11H7N3O3 — CID 139435000

IUPAC4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid
SMILESC#Cc1cccc(Oc2nn[nH]c2C(=O)O)c1
InChIInChI=1S/C11H7N3O3/c1-2-7-4-3-5-8(6-7)17-10-9(11(15)16)12-14-13-10/h1,3-6H,(H,15,16)(H,12,13,14)
InChIKeyXGFNFNGNUKTXEG-UHFFFAOYSA-N
MW229.20 g/mol
LogP1.28
Rot. Bonds3

About 4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid

4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid (PubChem CID 139435000) has the molecular formula C11H7N3O3 and a molecular weight of 229.20 g/mol. Its IUPAC name is 4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid
PubChem CID139435000
Molecular FormulaC11H7N3O3
Molecular Weight229.20 g/mol
Exact Mass229.05
IUPAC Name4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid
SMILESC#Cc1cccc(Oc2nn[nH]c2C(=O)O)c1
InChIInChI=1S/C11H7N3O3/c1-2-7-4-3-5-8(6-7)17-10-9(11(15)16)12-14-13-10/h1,3-6H,(H,15,16)(H,12,13,14)
InChIKeyXGFNFNGNUKTXEG-UHFFFAOYSA-N
XLogP1.28
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid?
The IUPAC name of 4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid (CID 139435000) is 4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid.
What is the SMILES notation for 4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid?
The canonical SMILES for 4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid is C#Cc1cccc(Oc2nn[nH]c2C(=O)O)c1.
What is the InChIKey of 4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid?
The InChIKey is XGFNFNGNUKTXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O3/c1-2-7-4-3-5-8(6-7)17-10-9(11(15)16)12-14-13-10/h1,3-6H,(H,15,16)(H,12,13,14).
What are the key properties of 4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid?
4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid has a molecular weight of 229.20 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethynylphenoxy)-1H-triazole-5-carboxylic acid is sourced from PubChem (CID 139435000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).