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

C12H16BN3O2 — CID 77231051

IUPAC6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC1(C)OB(c2ccc3nncn3c2)OC1(C)C
InChIInChI=1S/C12H16BN3O2/c1-11(2)12(3,4)18-13(17-11)9-5-6-10-15-14-8-16(10)7-9/h5-8H,1-4H3
InChIKeyIVGGHSWKRUSCTF-UHFFFAOYSA-N
MW245.09 g/mol
LogP1.03
Rot. Bonds1

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

6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 77231051) has the molecular formula C12H16BN3O2 and a molecular weight of 245.09 g/mol. Its IUPAC name is 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID77231051
Molecular FormulaC12H16BN3O2
Molecular Weight245.09 g/mol
Exact Mass245.13
IUPAC Name6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC1(C)OB(c2ccc3nncn3c2)OC1(C)C
InChIInChI=1S/C12H16BN3O2/c1-11(2)12(3,4)18-13(17-11)9-5-6-10-15-14-8-16(10)7-9/h5-8H,1-4H3
InChIKeyIVGGHSWKRUSCTF-UHFFFAOYSA-N
XLogP1.03
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.09
LogP ≤ 51.03
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 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine (CID 77231051) is 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 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine is CC1(C)OB(c2ccc3nncn3c2)OC1(C)C.
What is the InChIKey of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is IVGGHSWKRUSCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BN3O2/c1-11(2)12(3,4)18-13(17-11)9-5-6-10-15-14-8-16(10)7-9/h5-8H,1-4H3.
What are the key properties of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine?
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 245.09 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 77231051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).