(2-ethoxycarbonyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)boronic acid

C10H12BN3O4 — CID 171855297

IUPAC(2-ethoxycarbonyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)boronic acid
SMILESCCOC(=O)c1nc2cc(C)cc(B(O)O)n2n1
InChIInChI=1S/C10H12BN3O4/c1-3-18-10(15)9-12-8-5-6(2)4-7(11(16)17)14(8)13-9/h4-5,16-17H,3H2,1-2H3
InChIKeyNMYQWTNQLHKJFD-UHFFFAOYSA-N
MW249.03 g/mol
LogP-1.11
Rot. Bonds3

About (2-ethoxycarbonyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)boronic acid

(2-ethoxycarbonyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)boronic acid (PubChem CID 171855297) has the molecular formula C10H12BN3O4 and a molecular weight of 249.03 g/mol. Its IUPAC name is (2-ethoxycarbonyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)boronic acid.

Molecular Properties

Compound Name(2-ethoxycarbonyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)boronic acid
PubChem CID171855297
Molecular FormulaC10H12BN3O4
Molecular Weight249.03 g/mol
Exact Mass249.09
IUPAC Name(2-ethoxycarbonyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)boronic acid
SMILESCCOC(=O)c1nc2cc(C)cc(B(O)O)n2n1
InChIInChI=1S/C10H12BN3O4/c1-3-18-10(15)9-12-8-5-6(2)4-7(11(16)17)14(8)13-9/h4-5,16-17H,3H2,1-2H3
InChIKeyNMYQWTNQLHKJFD-UHFFFAOYSA-N
XLogP-1.11
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.03
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-ethoxycarbonyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)boronic acid?
The IUPAC name of (2-ethoxycarbonyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)boronic acid (CID 171855297) is (2-ethoxycarbonyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)boronic acid.
What is the SMILES notation for (2-ethoxycarbonyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)boronic acid?
The canonical SMILES for (2-ethoxycarbonyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)boronic acid is CCOC(=O)c1nc2cc(C)cc(B(O)O)n2n1.
What is the InChIKey of (2-ethoxycarbonyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)boronic acid?
The InChIKey is NMYQWTNQLHKJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BN3O4/c1-3-18-10(15)9-12-8-5-6(2)4-7(11(16)17)14(8)13-9/h4-5,16-17H,3H2,1-2H3.
What are the key properties of (2-ethoxycarbonyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)boronic acid?
(2-ethoxycarbonyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)boronic acid has a molecular weight of 249.03 g/mol, XLogP of -1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxycarbonyl-7-methyl-[1,2,4]triazolo[1,5-a]pyridin-5-yl)boronic acid is sourced from PubChem (CID 171855297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).