1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethanone

C15H12ClN3O2 — CID 66970050

IUPAC1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethanone
SMILESCC(=O)c1cc(C)cc(-n2nc3ccc(Cl)cc3n2)c1O
InChIInChI=1S/C15H12ClN3O2/c1-8-5-11(9(2)20)15(21)14(6-8)19-17-12-4-3-10(16)7-13(12)18-19/h3-7,21H,1-2H3
InChIKeyJAJAXOZCJBTPAX-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.29
Rot. Bonds2

About 1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethanone

1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethanone (PubChem CID 66970050) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is 1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethanone
PubChem CID66970050
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethanone
SMILESCC(=O)c1cc(C)cc(-n2nc3ccc(Cl)cc3n2)c1O
InChIInChI=1S/C15H12ClN3O2/c1-8-5-11(9(2)20)15(21)14(6-8)19-17-12-4-3-10(16)7-13(12)18-19/h3-7,21H,1-2H3
InChIKeyJAJAXOZCJBTPAX-UHFFFAOYSA-N
XLogP3.29
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethanone?
The IUPAC name of 1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethanone (CID 66970050) is 1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethanone.
What is the SMILES notation for 1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethanone?
The canonical SMILES for 1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethanone is CC(=O)c1cc(C)cc(-n2nc3ccc(Cl)cc3n2)c1O.
What is the InChIKey of 1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethanone?
The InChIKey is JAJAXOZCJBTPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c1-8-5-11(9(2)20)15(21)14(6-8)19-17-12-4-3-10(16)7-13(12)18-19/h3-7,21H,1-2H3.
What are the key properties of 1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethanone?
1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethanone has a molecular weight of 301.73 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-methylphenyl]ethanone is sourced from PubChem (CID 66970050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).