2-(5-chlorobenzotriazol-2-yl)-4-prop-2-enylphenol

C15H12ClN3O — CID 70631228

IUPAC2-(5-chlorobenzotriazol-2-yl)-4-prop-2-enylphenol
SMILESC=CCc1ccc(O)c(-n2nc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C15H12ClN3O/c1-2-3-10-4-7-15(20)14(8-10)19-17-12-6-5-11(16)9-13(12)18-19/h2,4-9,20H,1,3H2
InChIKeyHYCIHGREVPFOJH-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.51
Rot. Bonds3

About 2-(5-chlorobenzotriazol-2-yl)-4-prop-2-enylphenol

2-(5-chlorobenzotriazol-2-yl)-4-prop-2-enylphenol (PubChem CID 70631228) has the molecular formula C15H12ClN3O and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-(5-chlorobenzotriazol-2-yl)-4-prop-2-enylphenol.

Molecular Properties

Compound Name2-(5-chlorobenzotriazol-2-yl)-4-prop-2-enylphenol
PubChem CID70631228
Molecular FormulaC15H12ClN3O
Molecular Weight285.73 g/mol
Exact Mass285.07
IUPAC Name2-(5-chlorobenzotriazol-2-yl)-4-prop-2-enylphenol
SMILESC=CCc1ccc(O)c(-n2nc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C15H12ClN3O/c1-2-3-10-4-7-15(20)14(8-10)19-17-12-6-5-11(16)9-13(12)18-19/h2,4-9,20H,1,3H2
InChIKeyHYCIHGREVPFOJH-UHFFFAOYSA-N
XLogP3.51
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.51
H-Bond Donors ≤ 51
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 2-(5-chlorobenzotriazol-2-yl)-4-prop-2-enylphenol?
The IUPAC name of 2-(5-chlorobenzotriazol-2-yl)-4-prop-2-enylphenol (CID 70631228) is 2-(5-chlorobenzotriazol-2-yl)-4-prop-2-enylphenol.
What is the SMILES notation for 2-(5-chlorobenzotriazol-2-yl)-4-prop-2-enylphenol?
The canonical SMILES for 2-(5-chlorobenzotriazol-2-yl)-4-prop-2-enylphenol is C=CCc1ccc(O)c(-n2nc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 2-(5-chlorobenzotriazol-2-yl)-4-prop-2-enylphenol?
The InChIKey is HYCIHGREVPFOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O/c1-2-3-10-4-7-15(20)14(8-10)19-17-12-6-5-11(16)9-13(12)18-19/h2,4-9,20H,1,3H2.
What are the key properties of 2-(5-chlorobenzotriazol-2-yl)-4-prop-2-enylphenol?
2-(5-chlorobenzotriazol-2-yl)-4-prop-2-enylphenol has a molecular weight of 285.73 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorobenzotriazol-2-yl)-4-prop-2-enylphenol is sourced from PubChem (CID 70631228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).