1-[2-(2-prop-2-enylphenoxy)ethyl]benzotriazole

C17H17N3O — CID 2986689

IUPAC1-[2-(2-prop-2-enylphenoxy)ethyl]benzotriazole
SMILESC=CCc1ccccc1OCCn1nnc2ccccc21
InChIInChI=1S/C17H17N3O/c1-2-7-14-8-3-6-11-17(14)21-13-12-20-16-10-5-4-9-15(16)18-19-20/h2-6,8-11H,1,7,12-13H2
InChIKeyVRXNSOYEYJBQAG-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.24
Rot. Bonds6

About 1-[2-(2-prop-2-enylphenoxy)ethyl]benzotriazole

1-[2-(2-prop-2-enylphenoxy)ethyl]benzotriazole (PubChem CID 2986689) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[2-(2-prop-2-enylphenoxy)ethyl]benzotriazole.

Molecular Properties

Compound Name1-[2-(2-prop-2-enylphenoxy)ethyl]benzotriazole
PubChem CID2986689
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name1-[2-(2-prop-2-enylphenoxy)ethyl]benzotriazole
SMILESC=CCc1ccccc1OCCn1nnc2ccccc21
InChIInChI=1S/C17H17N3O/c1-2-7-14-8-3-6-11-17(14)21-13-12-20-16-10-5-4-9-15(16)18-19-20/h2-6,8-11H,1,7,12-13H2
InChIKeyVRXNSOYEYJBQAG-UHFFFAOYSA-N
XLogP3.24
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-prop-2-enylphenoxy)ethyl]benzotriazole?
The IUPAC name of 1-[2-(2-prop-2-enylphenoxy)ethyl]benzotriazole (CID 2986689) is 1-[2-(2-prop-2-enylphenoxy)ethyl]benzotriazole.
What is the SMILES notation for 1-[2-(2-prop-2-enylphenoxy)ethyl]benzotriazole?
The canonical SMILES for 1-[2-(2-prop-2-enylphenoxy)ethyl]benzotriazole is C=CCc1ccccc1OCCn1nnc2ccccc21.
What is the InChIKey of 1-[2-(2-prop-2-enylphenoxy)ethyl]benzotriazole?
The InChIKey is VRXNSOYEYJBQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-2-7-14-8-3-6-11-17(14)21-13-12-20-16-10-5-4-9-15(16)18-19-20/h2-6,8-11H,1,7,12-13H2.
What are the key properties of 1-[2-(2-prop-2-enylphenoxy)ethyl]benzotriazole?
1-[2-(2-prop-2-enylphenoxy)ethyl]benzotriazole has a molecular weight of 279.34 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-prop-2-enylphenoxy)ethyl]benzotriazole is sourced from PubChem (CID 2986689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).