2-(5-chlorobenzotriazol-2-yl)-4-methylphenol

C13H10ClN3O — CID 13130203

IUPAC2-(5-chlorobenzotriazol-2-yl)-4-methylphenol
SMILESCc1ccc(O)c(-n2nc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C13H10ClN3O/c1-8-2-5-13(18)12(6-8)17-15-10-4-3-9(14)7-11(10)16-17/h2-7,18H,1H3
InChIKeySGHJOQOVLLGIGF-UHFFFAOYSA-N
MW259.70 g/mol
LogP3.09
Rot. Bonds1

About 2-(5-chlorobenzotriazol-2-yl)-4-methylphenol

2-(5-chlorobenzotriazol-2-yl)-4-methylphenol (PubChem CID 13130203) has the molecular formula C13H10ClN3O and a molecular weight of 259.70 g/mol. Its IUPAC name is 2-(5-chlorobenzotriazol-2-yl)-4-methylphenol.

Molecular Properties

Compound Name2-(5-chlorobenzotriazol-2-yl)-4-methylphenol
PubChem CID13130203
Molecular FormulaC13H10ClN3O
Molecular Weight259.70 g/mol
Exact Mass259.05
IUPAC Name2-(5-chlorobenzotriazol-2-yl)-4-methylphenol
SMILESCc1ccc(O)c(-n2nc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C13H10ClN3O/c1-8-2-5-13(18)12(6-8)17-15-10-4-3-9(14)7-11(10)16-17/h2-7,18H,1H3
InChIKeySGHJOQOVLLGIGF-UHFFFAOYSA-N
XLogP3.09
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorobenzotriazol-2-yl)-4-methylphenol?
The IUPAC name of 2-(5-chlorobenzotriazol-2-yl)-4-methylphenol (CID 13130203) is 2-(5-chlorobenzotriazol-2-yl)-4-methylphenol.
What is the SMILES notation for 2-(5-chlorobenzotriazol-2-yl)-4-methylphenol?
The canonical SMILES for 2-(5-chlorobenzotriazol-2-yl)-4-methylphenol is Cc1ccc(O)c(-n2nc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 2-(5-chlorobenzotriazol-2-yl)-4-methylphenol?
The InChIKey is SGHJOQOVLLGIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O/c1-8-2-5-13(18)12(6-8)17-15-10-4-3-9(14)7-11(10)16-17/h2-7,18H,1H3.
What are the key properties of 2-(5-chlorobenzotriazol-2-yl)-4-methylphenol?
2-(5-chlorobenzotriazol-2-yl)-4-methylphenol has a molecular weight of 259.70 g/mol, XLogP of 3.09, 1 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-methylphenol is sourced from PubChem (CID 13130203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).