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

C12H17BN4O2 — CID 59620071

IUPAC3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyridine
SMILESCn1nnc2cc(B3OC(C)(C)C(C)(C)O3)cnc21
InChIInChI=1S/C12H17BN4O2/c1-11(2)12(3,4)19-13(18-11)8-6-9-10(14-7-8)17(5)16-15-9/h6-7H,1-5H3
InChIKeyNEIMNDYMUDPGHH-UHFFFAOYSA-N
MW260.11 g/mol
LogP0.66
Rot. Bonds1

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

3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyridine (PubChem CID 59620071) has the molecular formula C12H17BN4O2 and a molecular weight of 260.11 g/mol. Its IUPAC name is 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyridine.

Molecular Properties

Compound Name3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyridine
PubChem CID59620071
Molecular FormulaC12H17BN4O2
Molecular Weight260.11 g/mol
Exact Mass260.14
IUPAC Name3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyridine
SMILESCn1nnc2cc(B3OC(C)(C)C(C)(C)O3)cnc21
InChIInChI=1S/C12H17BN4O2/c1-11(2)12(3,4)19-13(18-11)8-6-9-10(14-7-8)17(5)16-15-9/h6-7H,1-5H3
InChIKeyNEIMNDYMUDPGHH-UHFFFAOYSA-N
XLogP0.66
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.11
LogP ≤ 50.66
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 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyridine?
The IUPAC name of 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyridine (CID 59620071) is 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyridine.
What is the SMILES notation for 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyridine?
The canonical SMILES for 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyridine is Cn1nnc2cc(B3OC(C)(C)C(C)(C)O3)cnc21.
What is the InChIKey of 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyridine?
The InChIKey is NEIMNDYMUDPGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BN4O2/c1-11(2)12(3,4)19-13(18-11)8-6-9-10(14-7-8)17(5)16-15-9/h6-7H,1-5H3.
What are the key properties of 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyridine?
3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[4,5-b]pyridine has a molecular weight of 260.11 g/mol, XLogP of 0.66, 1 rotatable bonds, 0 hydrogen bond donors, and 6 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)triazolo[4,5-b]pyridine is sourced from PubChem (CID 59620071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).