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

C14H20BN3O3 — CID 164876482

IUPAC2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)ccc2nn(C)c(=O)n12
InChIInChI=1S/C14H20BN3O3/c1-9-10(15-20-13(2,3)14(4,5)21-15)7-8-11-16-17(6)12(19)18(9)11/h7-8H,1-6H3
InChIKeyKSRPVICEYACVOB-UHFFFAOYSA-N
MW289.14 g/mol
LogP0.64
Rot. Bonds1

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

2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 164876482) has the molecular formula C14H20BN3O3 and a molecular weight of 289.14 g/mol. Its IUPAC name is 2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID164876482
Molecular FormulaC14H20BN3O3
Molecular Weight289.14 g/mol
Exact Mass289.16
IUPAC Name2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)ccc2nn(C)c(=O)n12
InChIInChI=1S/C14H20BN3O3/c1-9-10(15-20-13(2,3)14(4,5)21-15)7-8-11-16-17(6)12(19)18(9)11/h7-8H,1-6H3
InChIKeyKSRPVICEYACVOB-UHFFFAOYSA-N
XLogP0.64
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 50.64
H-Bond Donors ≤ 50
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 2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 164876482) is 2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is Cc1c(B2OC(C)(C)C(C)(C)O2)ccc2nn(C)c(=O)n12.
What is the InChIKey of 2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is KSRPVICEYACVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BN3O3/c1-9-10(15-20-13(2,3)14(4,5)21-15)7-8-11-16-17(6)12(19)18(9)11/h7-8H,1-6H3.
What are the key properties of 2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 289.14 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 164876482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).