1,3,5-triazin-2-ylboronic acid

C3H4BN3O2 — CID 69107599

IUPAC1,3,5-triazin-2-ylboronic acid
SMILESOB(O)c1ncncn1
InChIInChI=1S/C3H4BN3O2/c8-4(9)3-6-1-5-2-7-3/h1-2,8-9H
InChIKeyXPKWANFGUBBTOD-UHFFFAOYSA-N
MW124.90 g/mol
LogP-2.45
Rot. Bonds1

About 1,3,5-triazin-2-ylboronic acid

1,3,5-triazin-2-ylboronic acid (PubChem CID 69107599) has the molecular formula C3H4BN3O2 and a molecular weight of 124.90 g/mol. Its IUPAC name is 1,3,5-triazin-2-ylboronic acid.

Molecular Properties

Compound Name1,3,5-triazin-2-ylboronic acid
PubChem CID69107599
Molecular FormulaC3H4BN3O2
Molecular Weight124.90 g/mol
Exact Mass125.04
IUPAC Name1,3,5-triazin-2-ylboronic acid
SMILESOB(O)c1ncncn1
InChIInChI=1S/C3H4BN3O2/c8-4(9)3-6-1-5-2-7-3/h1-2,8-9H
InChIKeyXPKWANFGUBBTOD-UHFFFAOYSA-N
XLogP-2.45
TPSA79.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.90
LogP ≤ 5-2.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1,3,5-triazin-2-ylboronic acid?
The IUPAC name of 1,3,5-triazin-2-ylboronic acid (CID 69107599) is 1,3,5-triazin-2-ylboronic acid.
What is the SMILES notation for 1,3,5-triazin-2-ylboronic acid?
The canonical SMILES for 1,3,5-triazin-2-ylboronic acid is OB(O)c1ncncn1.
What is the InChIKey of 1,3,5-triazin-2-ylboronic acid?
The InChIKey is XPKWANFGUBBTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4BN3O2/c8-4(9)3-6-1-5-2-7-3/h1-2,8-9H.
What are the key properties of 1,3,5-triazin-2-ylboronic acid?
1,3,5-triazin-2-ylboronic acid has a molecular weight of 124.90 g/mol, XLogP of -2.45, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triazin-2-ylboronic acid is sourced from PubChem (CID 69107599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).