4-chloro-1-hydroxybenzotriazole

C6H4ClN3O — CID 16765163

IUPAC4-chloro-1-hydroxybenzotriazole
SMILESOn1nnc2c(Cl)cccc21
InChIInChI=1S/C6H4ClN3O/c7-4-2-1-3-5-6(4)8-9-10(5)11/h1-3,11H
InChIKeyXUQBZZQPEHDPFH-UHFFFAOYSA-N
MW169.57 g/mol
LogP1.32
Rot. Bonds

About 4-chloro-1-hydroxybenzotriazole

4-chloro-1-hydroxybenzotriazole (PubChem CID 16765163) has the molecular formula C6H4ClN3O and a molecular weight of 169.57 g/mol. Its IUPAC name is 4-chloro-1-hydroxybenzotriazole.

Molecular Properties

Compound Name4-chloro-1-hydroxybenzotriazole
PubChem CID16765163
Molecular FormulaC6H4ClN3O
Molecular Weight169.57 g/mol
Exact Mass169.00
IUPAC Name4-chloro-1-hydroxybenzotriazole
SMILESOn1nnc2c(Cl)cccc21
InChIInChI=1S/C6H4ClN3O/c7-4-2-1-3-5-6(4)8-9-10(5)11/h1-3,11H
InChIKeyXUQBZZQPEHDPFH-UHFFFAOYSA-N
XLogP1.32
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.57
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-hydroxybenzotriazole?
The IUPAC name of 4-chloro-1-hydroxybenzotriazole (CID 16765163) is 4-chloro-1-hydroxybenzotriazole.
What is the SMILES notation for 4-chloro-1-hydroxybenzotriazole?
The canonical SMILES for 4-chloro-1-hydroxybenzotriazole is On1nnc2c(Cl)cccc21.
What is the InChIKey of 4-chloro-1-hydroxybenzotriazole?
The InChIKey is XUQBZZQPEHDPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClN3O/c7-4-2-1-3-5-6(4)8-9-10(5)11/h1-3,11H.
What are the key properties of 4-chloro-1-hydroxybenzotriazole?
4-chloro-1-hydroxybenzotriazole has a molecular weight of 169.57 g/mol, XLogP of 1.32, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-hydroxybenzotriazole is sourced from PubChem (CID 16765163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).