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

C16H13BN4O3 — CID 157389294

IUPAC2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(1-pyridin-2-yltriazol-4-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)B(O)OC2)c1cn(-c2ccccn2)nn1
InChIInChI=1S/C16H13BN4O3/c22-15(8-11-4-5-12-10-24-17(23)13(12)7-11)14-9-21(20-19-14)16-3-1-2-6-18-16/h1-7,9,23H,8,10H2
InChIKeyBLUOUZKHWYHCRN-UHFFFAOYSA-N
MW320.12 g/mol
LogP0.31
Rot. Bonds4

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

2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(1-pyridin-2-yltriazol-4-yl)ethanone (PubChem CID 157389294) has the molecular formula C16H13BN4O3 and a molecular weight of 320.12 g/mol. Its IUPAC name is 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(1-pyridin-2-yltriazol-4-yl)ethanone.

Molecular Properties

Compound Name2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(1-pyridin-2-yltriazol-4-yl)ethanone
PubChem CID157389294
Molecular FormulaC16H13BN4O3
Molecular Weight320.12 g/mol
Exact Mass320.11
IUPAC Name2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(1-pyridin-2-yltriazol-4-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)B(O)OC2)c1cn(-c2ccccn2)nn1
InChIInChI=1S/C16H13BN4O3/c22-15(8-11-4-5-12-10-24-17(23)13(12)7-11)14-9-21(20-19-14)16-3-1-2-6-18-16/h1-7,9,23H,8,10H2
InChIKeyBLUOUZKHWYHCRN-UHFFFAOYSA-N
XLogP0.31
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.12
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-[5-(hydroxymethyl)-1-pyridin-2-yltriazol-4-yl]ethanone
CID 153314533
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one
CID 58404079
4-[2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetyl]benzonitrile
CID 58404092
N-(benzenesulfonyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetamide
CID 171350170
1-(3-chloro-4-methylphenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 158530517
2-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-pyridin-2-yltriazol-4-yl)ethanone
CID 158598845
2-(1-hydroxyspiro[2,1-benzoxaborole-3,1'-cyclobutane]-6-yl)-1-[1-(4-methoxyphenyl)triazol-4-yl]ethanone
CID 160559577
3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methylsulfonyl]pyridine
CID 159013939
methyl prop-2-ynoate;methyl 1-pyridin-2-yltriazole-4-carboxylate
CID 174215060
1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-(3-fluorophenyl)ethanone
CID 162151601
2-(2-methylindazol-6-yl)-1-pyridin-2-ylethanone
CID 159057386
(3S)-4-amino-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167684607

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(1-pyridin-2-yltriazol-4-yl)ethanone?
The IUPAC name of 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(1-pyridin-2-yltriazol-4-yl)ethanone (CID 157389294) is 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(1-pyridin-2-yltriazol-4-yl)ethanone.
What is the SMILES notation for 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(1-pyridin-2-yltriazol-4-yl)ethanone?
The canonical SMILES for 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(1-pyridin-2-yltriazol-4-yl)ethanone is O=C(Cc1ccc2c(c1)B(O)OC2)c1cn(-c2ccccn2)nn1.
What is the InChIKey of 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(1-pyridin-2-yltriazol-4-yl)ethanone?
The InChIKey is BLUOUZKHWYHCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BN4O3/c22-15(8-11-4-5-12-10-24-17(23)13(12)7-11)14-9-21(20-19-14)16-3-1-2-6-18-16/h1-7,9,23H,8,10H2.
What are the key properties of 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(1-pyridin-2-yltriazol-4-yl)ethanone?
2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(1-pyridin-2-yltriazol-4-yl)ethanone has a molecular weight of 320.12 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(1-pyridin-2-yltriazol-4-yl)ethanone is sourced from PubChem (CID 157389294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).