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

C13H18BN3O2 — CID 58579651

IUPAC3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCc1nnc2ccc(B3OC(C)(C)C(C)(C)O3)cn12
InChIInChI=1S/C13H18BN3O2/c1-9-15-16-11-7-6-10(8-17(9)11)14-18-12(2,3)13(4,5)19-14/h6-8H,1-5H3
InChIKeyRUGBGMBTPRKJJU-UHFFFAOYSA-N
MW259.12 g/mol
LogP1.34
Rot. Bonds1

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

3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 58579651) has the molecular formula C13H18BN3O2 and a molecular weight of 259.12 g/mol. Its IUPAC name is 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID58579651
Molecular FormulaC13H18BN3O2
Molecular Weight259.12 g/mol
Exact Mass259.15
IUPAC Name3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCc1nnc2ccc(B3OC(C)(C)C(C)(C)O3)cn12
InChIInChI=1S/C13H18BN3O2/c1-9-15-16-11-7-6-10(8-17(9)11)14-18-12(2,3)13(4,5)19-14/h6-8H,1-5H3
InChIKeyRUGBGMBTPRKJJU-UHFFFAOYSA-N
XLogP1.34
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 51.34
H-Bond Donors ≤ 50
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 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine (CID 58579651) is 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine is Cc1nnc2ccc(B3OC(C)(C)C(C)(C)O3)cn12.
What is the InChIKey of 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is RUGBGMBTPRKJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BN3O2/c1-9-15-16-11-7-6-10(8-17(9)11)14-18-12(2,3)13(4,5)19-14/h6-8H,1-5H3.
What are the key properties of 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine?
3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 259.12 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 58579651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).