5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one

C13H18BN3O3 — CID 90281336

IUPAC5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)ccc2n[nH]c(=O)n12
InChIInChI=1S/C13H18BN3O3/c1-8-9(6-7-10-15-16-11(18)17(8)10)14-19-12(2,3)13(4,5)20-14/h6-7H,1-5H3,(H,16,18)
InChIKeyQXDWIDKRQDIUSC-UHFFFAOYSA-N
MW275.12 g/mol
LogP0.63
Rot. Bonds1

About 5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one

5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 90281336) has the molecular formula C13H18BN3O3 and a molecular weight of 275.12 g/mol. Its IUPAC name is 5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID90281336
Molecular FormulaC13H18BN3O3
Molecular Weight275.12 g/mol
Exact Mass275.14
IUPAC Name5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)ccc2n[nH]c(=O)n12
InChIInChI=1S/C13H18BN3O3/c1-8-9(6-7-10-15-16-11(18)17(8)10)14-19-12(2,3)13(4,5)20-14/h6-7H,1-5H3,(H,16,18)
InChIKeyQXDWIDKRQDIUSC-UHFFFAOYSA-N
XLogP0.63
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.12
LogP ≤ 50.63
H-Bond Donors ≤ 51
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 5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 90281336) is 5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one is Cc1c(B2OC(C)(C)C(C)(C)O2)ccc2n[nH]c(=O)n12.
What is the InChIKey of 5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is QXDWIDKRQDIUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BN3O3/c1-8-9(6-7-10-15-16-11(18)17(8)10)14-19-12(2,3)13(4,5)20-14/h6-7H,1-5H3,(H,16,18).
What are the key properties of 5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 275.12 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 90281336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).