2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-propyltriazol-4-yl)ethanone

C15H18BN3O3 — CID 160775098

IUPAC2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-propyltriazol-4-yl)ethanone
SMILESCCCn1nnc(C(=O)Cc2ccc3c(c2)B(O)OC3)c1C
InChIInChI=1S/C15H18BN3O3/c1-3-6-19-10(2)15(17-18-19)14(20)8-11-4-5-12-9-22-16(21)13(12)7-11/h4-5,7,21H,3,6,8-9H2,1-2H3
InChIKeyRZVKEHBOUDQBCW-UHFFFAOYSA-N
MW299.14 g/mol
LogP0.64
Rot. Bonds5

About 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-propyltriazol-4-yl)ethanone

2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-propyltriazol-4-yl)ethanone (PubChem CID 160775098) has the molecular formula C15H18BN3O3 and a molecular weight of 299.14 g/mol. Its IUPAC name is 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-propyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-propyltriazol-4-yl)ethanone
PubChem CID160775098
Molecular FormulaC15H18BN3O3
Molecular Weight299.14 g/mol
Exact Mass299.14
IUPAC Name2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-propyltriazol-4-yl)ethanone
SMILESCCCn1nnc(C(=O)Cc2ccc3c(c2)B(O)OC3)c1C
InChIInChI=1S/C15H18BN3O3/c1-3-6-19-10(2)15(17-18-19)14(20)8-11-4-5-12-9-22-16(21)13(12)7-11/h4-5,7,21H,3,6,8-9H2,1-2H3
InChIKeyRZVKEHBOUDQBCW-UHFFFAOYSA-N
XLogP0.64
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.14
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-1-propyltriazol-4-yl)ethanone?
The IUPAC name of 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-propyltriazol-4-yl)ethanone (CID 160775098) is 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-propyltriazol-4-yl)ethanone.
What is the SMILES notation for 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-propyltriazol-4-yl)ethanone?
The canonical SMILES for 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-propyltriazol-4-yl)ethanone is CCCn1nnc(C(=O)Cc2ccc3c(c2)B(O)OC3)c1C.
What is the InChIKey of 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-propyltriazol-4-yl)ethanone?
The InChIKey is RZVKEHBOUDQBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BN3O3/c1-3-6-19-10(2)15(17-18-19)14(20)8-11-4-5-12-9-22-16(21)13(12)7-11/h4-5,7,21H,3,6,8-9H2,1-2H3.
What are the key properties of 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-propyltriazol-4-yl)ethanone?
2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-propyltriazol-4-yl)ethanone has a molecular weight of 299.14 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-(5-methyl-1-propyltriazol-4-yl)ethanone is sourced from PubChem (CID 160775098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).