3-(2-ethoxyphenyl)benzotriazole-5-carboxylic acid

C15H13N3O3 — CID 82770773

IUPAC3-(2-ethoxyphenyl)benzotriazole-5-carboxylic acid
SMILESCCOc1ccccc1-n1nnc2ccc(C(=O)O)cc21
InChIInChI=1S/C15H13N3O3/c1-2-21-14-6-4-3-5-12(14)18-13-9-10(15(19)20)7-8-11(13)16-17-18/h3-9H,2H2,1H3,(H,19,20)
InChIKeyVAKZOFMLKCKMNI-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.52
Rot. Bonds4

About 3-(2-ethoxyphenyl)benzotriazole-5-carboxylic acid

3-(2-ethoxyphenyl)benzotriazole-5-carboxylic acid (PubChem CID 82770773) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)benzotriazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)benzotriazole-5-carboxylic acid
PubChem CID82770773
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name3-(2-ethoxyphenyl)benzotriazole-5-carboxylic acid
SMILESCCOc1ccccc1-n1nnc2ccc(C(=O)O)cc21
InChIInChI=1S/C15H13N3O3/c1-2-21-14-6-4-3-5-12(14)18-13-9-10(15(19)20)7-8-11(13)16-17-18/h3-9H,2H2,1H3,(H,19,20)
InChIKeyVAKZOFMLKCKMNI-UHFFFAOYSA-N
XLogP2.52
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)benzotriazole-5-carboxylic acid?
The IUPAC name of 3-(2-ethoxyphenyl)benzotriazole-5-carboxylic acid (CID 82770773) is 3-(2-ethoxyphenyl)benzotriazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-ethoxyphenyl)benzotriazole-5-carboxylic acid?
The canonical SMILES for 3-(2-ethoxyphenyl)benzotriazole-5-carboxylic acid is CCOc1ccccc1-n1nnc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-(2-ethoxyphenyl)benzotriazole-5-carboxylic acid?
The InChIKey is VAKZOFMLKCKMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-2-21-14-6-4-3-5-12(14)18-13-9-10(15(19)20)7-8-11(13)16-17-18/h3-9H,2H2,1H3,(H,19,20).
What are the key properties of 3-(2-ethoxyphenyl)benzotriazole-5-carboxylic acid?
3-(2-ethoxyphenyl)benzotriazole-5-carboxylic acid has a molecular weight of 283.29 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)benzotriazole-5-carboxylic acid is sourced from PubChem (CID 82770773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).