1-hydroxybenzotriazole;hydrate

C6H7N3O2 — CID 2796029

IUPAC1-hydroxybenzotriazole;hydrate
SMILESO.On1nnc2ccccc21
InChIInChI=1S/C6H5N3O.H2O/c10-9-6-4-2-1-3-5(6)7-8-9;/h1-4,10H;1H2
InChIKeyPJUPKRYGDFTMTM-UHFFFAOYSA-N
MW153.14 g/mol
LogP-0.16
Rot. Bonds

About 1-hydroxybenzotriazole;hydrate

1-hydroxybenzotriazole;hydrate (PubChem CID 2796029) has the molecular formula C6H7N3O2 and a molecular weight of 153.14 g/mol. Its IUPAC name is 1-hydroxybenzotriazole;hydrate.

Molecular Properties

Compound Name1-hydroxybenzotriazole;hydrate
PubChem CID2796029
Molecular FormulaC6H7N3O2
Molecular Weight153.14 g/mol
Exact Mass153.05
IUPAC Name1-hydroxybenzotriazole;hydrate
SMILESO.On1nnc2ccccc21
InChIInChI=1S/C6H5N3O.H2O/c10-9-6-4-2-1-3-5(6)7-8-9;/h1-4,10H;1H2
InChIKeyPJUPKRYGDFTMTM-UHFFFAOYSA-N
XLogP-0.16
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 5-0.16
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 1-hydroxybenzotriazole;hydrate?
The IUPAC name of 1-hydroxybenzotriazole;hydrate (CID 2796029) is 1-hydroxybenzotriazole;hydrate.
What is the SMILES notation for 1-hydroxybenzotriazole;hydrate?
The canonical SMILES for 1-hydroxybenzotriazole;hydrate is O.On1nnc2ccccc21.
What is the InChIKey of 1-hydroxybenzotriazole;hydrate?
The InChIKey is PJUPKRYGDFTMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O.H2O/c10-9-6-4-2-1-3-5(6)7-8-9;/h1-4,10H;1H2.
What are the key properties of 1-hydroxybenzotriazole;hydrate?
1-hydroxybenzotriazole;hydrate has a molecular weight of 153.14 g/mol, XLogP of -0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxybenzotriazole;hydrate is sourced from PubChem (CID 2796029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).