4-(4-tert-butylphenoxy)-1H-triazole-5-carboxylic acid

C13H15N3O3 — CID 137067793

IUPAC4-(4-tert-butylphenoxy)-1H-triazole-5-carboxylic acid
SMILESCC(C)(C)c1ccc(Oc2nn[nH]c2C(=O)O)cc1
InChIInChI=1S/C13H15N3O3/c1-13(2,3)8-4-6-9(7-5-8)19-11-10(12(17)18)14-16-15-11/h4-7H,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyGOAIOKDRUTWOMV-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.59
Rot. Bonds3

About 4-(4-tert-butylphenoxy)-1H-triazole-5-carboxylic acid

4-(4-tert-butylphenoxy)-1H-triazole-5-carboxylic acid (PubChem CID 137067793) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-1H-triazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-1H-triazole-5-carboxylic acid
PubChem CID137067793
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name4-(4-tert-butylphenoxy)-1H-triazole-5-carboxylic acid
SMILESCC(C)(C)c1ccc(Oc2nn[nH]c2C(=O)O)cc1
InChIInChI=1S/C13H15N3O3/c1-13(2,3)8-4-6-9(7-5-8)19-11-10(12(17)18)14-16-15-11/h4-7H,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyGOAIOKDRUTWOMV-UHFFFAOYSA-N
XLogP2.59
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-1H-triazole-5-carboxylic acid?
The IUPAC name of 4-(4-tert-butylphenoxy)-1H-triazole-5-carboxylic acid (CID 137067793) is 4-(4-tert-butylphenoxy)-1H-triazole-5-carboxylic acid.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-1H-triazole-5-carboxylic acid?
The canonical SMILES for 4-(4-tert-butylphenoxy)-1H-triazole-5-carboxylic acid is CC(C)(C)c1ccc(Oc2nn[nH]c2C(=O)O)cc1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-1H-triazole-5-carboxylic acid?
The InChIKey is GOAIOKDRUTWOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-13(2,3)8-4-6-9(7-5-8)19-11-10(12(17)18)14-16-15-11/h4-7H,1-3H3,(H,17,18)(H,14,15,16).
What are the key properties of 4-(4-tert-butylphenoxy)-1H-triazole-5-carboxylic acid?
4-(4-tert-butylphenoxy)-1H-triazole-5-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-1H-triazole-5-carboxylic acid is sourced from PubChem (CID 137067793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).