2H-triazol-4-ylboronic acid

C2H4BN3O2 — CID 54135373

IUPAC2H-triazol-4-ylboronic acid
SMILESOB(O)c1cn[nH]n1
InChIInChI=1S/C2H4BN3O2/c7-3(8)2-1-4-6-5-2/h1,7-8H,(H,4,5,6)
InChIKeyNXHSZPKFIIPEGZ-UHFFFAOYSA-N
MW112.88 g/mol
LogP-2.52
Rot. Bonds1

About 2H-triazol-4-ylboronic acid

2H-triazol-4-ylboronic acid (PubChem CID 54135373) has the molecular formula C2H4BN3O2 and a molecular weight of 112.88 g/mol. Its IUPAC name is 2H-triazol-4-ylboronic acid.

Molecular Properties

Compound Name2H-triazol-4-ylboronic acid
PubChem CID54135373
Molecular FormulaC2H4BN3O2
Molecular Weight112.88 g/mol
Exact Mass113.04
IUPAC Name2H-triazol-4-ylboronic acid
SMILESOB(O)c1cn[nH]n1
InChIInChI=1S/C2H4BN3O2/c7-3(8)2-1-4-6-5-2/h1,7-8H,(H,4,5,6)
InChIKeyNXHSZPKFIIPEGZ-UHFFFAOYSA-N
XLogP-2.52
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.88
LogP ≤ 5-2.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2H-triazol-4-ylboronic acid?
The IUPAC name of 2H-triazol-4-ylboronic acid (CID 54135373) is 2H-triazol-4-ylboronic acid.
What is the SMILES notation for 2H-triazol-4-ylboronic acid?
The canonical SMILES for 2H-triazol-4-ylboronic acid is OB(O)c1cn[nH]n1.
What is the InChIKey of 2H-triazol-4-ylboronic acid?
The InChIKey is NXHSZPKFIIPEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4BN3O2/c7-3(8)2-1-4-6-5-2/h1,7-8H,(H,4,5,6).
What are the key properties of 2H-triazol-4-ylboronic acid?
2H-triazol-4-ylboronic acid has a molecular weight of 112.88 g/mol, XLogP of -2.52, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-triazol-4-ylboronic acid is sourced from PubChem (CID 54135373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).