4,5,6-trichloro-1-hydroxybenzotriazole

C6H2Cl3N3O — CID 22610979

IUPAC4,5,6-trichloro-1-hydroxybenzotriazole
SMILESOn1nnc2c(Cl)c(Cl)c(Cl)cc21
InChIInChI=1S/C6H2Cl3N3O/c7-2-1-3-6(5(9)4(2)8)10-11-12(3)13/h1,13H
InChIKeyGTWMLMMGUUDONU-UHFFFAOYSA-N
MW238.46 g/mol
LogP2.63
Rot. Bonds

About 4,5,6-trichloro-1-hydroxybenzotriazole

4,5,6-trichloro-1-hydroxybenzotriazole (PubChem CID 22610979) has the molecular formula C6H2Cl3N3O and a molecular weight of 238.46 g/mol. Its IUPAC name is 4,5,6-trichloro-1-hydroxybenzotriazole.

Molecular Properties

Compound Name4,5,6-trichloro-1-hydroxybenzotriazole
PubChem CID22610979
Molecular FormulaC6H2Cl3N3O
Molecular Weight238.46 g/mol
Exact Mass236.93
IUPAC Name4,5,6-trichloro-1-hydroxybenzotriazole
SMILESOn1nnc2c(Cl)c(Cl)c(Cl)cc21
InChIInChI=1S/C6H2Cl3N3O/c7-2-1-3-6(5(9)4(2)8)10-11-12(3)13/h1,13H
InChIKeyGTWMLMMGUUDONU-UHFFFAOYSA-N
XLogP2.63
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.46
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trichloro-1-hydroxybenzotriazole?
The IUPAC name of 4,5,6-trichloro-1-hydroxybenzotriazole (CID 22610979) is 4,5,6-trichloro-1-hydroxybenzotriazole.
What is the SMILES notation for 4,5,6-trichloro-1-hydroxybenzotriazole?
The canonical SMILES for 4,5,6-trichloro-1-hydroxybenzotriazole is On1nnc2c(Cl)c(Cl)c(Cl)cc21.
What is the InChIKey of 4,5,6-trichloro-1-hydroxybenzotriazole?
The InChIKey is GTWMLMMGUUDONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl3N3O/c7-2-1-3-6(5(9)4(2)8)10-11-12(3)13/h1,13H.
What are the key properties of 4,5,6-trichloro-1-hydroxybenzotriazole?
4,5,6-trichloro-1-hydroxybenzotriazole has a molecular weight of 238.46 g/mol, XLogP of 2.63, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trichloro-1-hydroxybenzotriazole is sourced from PubChem (CID 22610979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).