2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-(hydroxymethyl)-1-pyridin-2-yltriazol-4-yl]ethanone

C17H15BN4O4 — CID 153314533

IUPAC2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-(hydroxymethyl)-1-pyridin-2-yltriazol-4-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)B(O)OC2)c1nnn(-c2ccccn2)c1CO
InChIInChI=1S/C17H15BN4O4/c23-9-14-17(20-21-22(14)16-3-1-2-6-19-16)15(24)8-11-4-5-12-10-26-18(25)13(12)7-11/h1-7,23,25H,8-10H2
InChIKeyFKGSHLQMBNTUST-UHFFFAOYSA-N
MW350.14 g/mol
LogP-0.20
Rot. Bonds5

About 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-(hydroxymethyl)-1-pyridin-2-yltriazol-4-yl]ethanone

2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-(hydroxymethyl)-1-pyridin-2-yltriazol-4-yl]ethanone (PubChem CID 153314533) has the molecular formula C17H15BN4O4 and a molecular weight of 350.14 g/mol. Its IUPAC name is 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-(hydroxymethyl)-1-pyridin-2-yltriazol-4-yl]ethanone.

Molecular Properties

Compound Name2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-(hydroxymethyl)-1-pyridin-2-yltriazol-4-yl]ethanone
PubChem CID153314533
Molecular FormulaC17H15BN4O4
Molecular Weight350.14 g/mol
Exact Mass350.12
IUPAC Name2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-(hydroxymethyl)-1-pyridin-2-yltriazol-4-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)B(O)OC2)c1nnn(-c2ccccn2)c1CO
InChIInChI=1S/C17H15BN4O4/c23-9-14-17(20-21-22(14)16-3-1-2-6-19-16)15(24)8-11-4-5-12-10-26-18(25)13(12)7-11/h1-7,23,25H,8-10H2
InChIKeyFKGSHLQMBNTUST-UHFFFAOYSA-N
XLogP-0.20
TPSA110.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.14
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-(hydroxymethyl)-1-pyridin-2-yltriazol-4-yl]ethanone?
The IUPAC name of 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-(hydroxymethyl)-1-pyridin-2-yltriazol-4-yl]ethanone (CID 153314533) is 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-(hydroxymethyl)-1-pyridin-2-yltriazol-4-yl]ethanone.
What is the SMILES notation for 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-(hydroxymethyl)-1-pyridin-2-yltriazol-4-yl]ethanone?
The canonical SMILES for 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-(hydroxymethyl)-1-pyridin-2-yltriazol-4-yl]ethanone is O=C(Cc1ccc2c(c1)B(O)OC2)c1nnn(-c2ccccn2)c1CO.
What is the InChIKey of 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-(hydroxymethyl)-1-pyridin-2-yltriazol-4-yl]ethanone?
The InChIKey is FKGSHLQMBNTUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BN4O4/c23-9-14-17(20-21-22(14)16-3-1-2-6-19-16)15(24)8-11-4-5-12-10-26-18(25)13(12)7-11/h1-7,23,25H,8-10H2.
What are the key properties of 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-(hydroxymethyl)-1-pyridin-2-yltriazol-4-yl]ethanone?
2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-(hydroxymethyl)-1-pyridin-2-yltriazol-4-yl]ethanone has a molecular weight of 350.14 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-(hydroxymethyl)-1-pyridin-2-yltriazol-4-yl]ethanone is sourced from PubChem (CID 153314533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).