4-chloro-1-hydroxytriazole

C2H2ClN3O — CID 141122160

IUPAC4-chloro-1-hydroxytriazole
SMILESOn1cc(Cl)nn1
InChIInChI=1S/C2H2ClN3O/c3-2-1-6(7)5-4-2/h1,7H
InChIKeyRKQDFKJLLDZMAX-UHFFFAOYSA-N
MW119.51 g/mol
LogP0.17
Rot. Bonds

About 4-chloro-1-hydroxytriazole

4-chloro-1-hydroxytriazole (PubChem CID 141122160) has the molecular formula C2H2ClN3O and a molecular weight of 119.51 g/mol. Its IUPAC name is 4-chloro-1-hydroxytriazole.

Molecular Properties

Compound Name4-chloro-1-hydroxytriazole
PubChem CID141122160
Molecular FormulaC2H2ClN3O
Molecular Weight119.51 g/mol
Exact Mass118.99
IUPAC Name4-chloro-1-hydroxytriazole
SMILESOn1cc(Cl)nn1
InChIInChI=1S/C2H2ClN3O/c3-2-1-6(7)5-4-2/h1,7H
InChIKeyRKQDFKJLLDZMAX-UHFFFAOYSA-N
XLogP0.17
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.51
LogP ≤ 50.17
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-hydroxytriazole?
The IUPAC name of 4-chloro-1-hydroxytriazole (CID 141122160) is 4-chloro-1-hydroxytriazole.
What is the SMILES notation for 4-chloro-1-hydroxytriazole?
The canonical SMILES for 4-chloro-1-hydroxytriazole is On1cc(Cl)nn1.
What is the InChIKey of 4-chloro-1-hydroxytriazole?
The InChIKey is RKQDFKJLLDZMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2ClN3O/c3-2-1-6(7)5-4-2/h1,7H.
What are the key properties of 4-chloro-1-hydroxytriazole?
4-chloro-1-hydroxytriazole has a molecular weight of 119.51 g/mol, XLogP of 0.17, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-hydroxytriazole is sourced from PubChem (CID 141122160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).