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

C18H20BBrN6O2 — CID 159555960

IUPAC6-bromo-[1,2,4]triazolo[1,5-a]pyridine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine
SMILESBrc1ccc2ncnn2c1.CC1(C)OB(c2ccc3ncnn3c2)OC1(C)C
InChIInChI=1S/C12H16BN3O2.C6H4BrN3/c1-11(2)12(3,4)18-13(17-11)9-5-6-10-14-8-15-16(10)7-9;7-5-1-2-6-8-4-9-10(6)3-5/h5-8H,1-4H3;1-4H
InChIKeyMFZLDPKHCZZCLR-UHFFFAOYSA-N
MW443.11 g/mol
LogP2.52
Rot. Bonds1

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

6-bromo-[1,2,4]triazolo[1,5-a]pyridine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 159555960) has the molecular formula C18H20BBrN6O2 and a molecular weight of 443.11 g/mol. Its IUPAC name is 6-bromo-[1,2,4]triazolo[1,5-a]pyridine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name6-bromo-[1,2,4]triazolo[1,5-a]pyridine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID159555960
Molecular FormulaC18H20BBrN6O2
Molecular Weight443.11 g/mol
Exact Mass442.09
IUPAC Name6-bromo-[1,2,4]triazolo[1,5-a]pyridine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine
SMILESBrc1ccc2ncnn2c1.CC1(C)OB(c2ccc3ncnn3c2)OC1(C)C
InChIInChI=1S/C12H16BN3O2.C6H4BrN3/c1-11(2)12(3,4)18-13(17-11)9-5-6-10-14-8-15-16(10)7-9;7-5-1-2-6-8-4-9-10(6)3-5/h5-8H,1-4H3;1-4H
InChIKeyMFZLDPKHCZZCLR-UHFFFAOYSA-N
XLogP2.52
TPSA78.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.11
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-bromo-[1,2,4]triazolo[1,5-a]pyridine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine with MolForge

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Related Compounds

6-bromo-7,8-dimethyl-2-[(E)-2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 72704707
6-bromo-7,8-dimethyl-2-[(E)-2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 165415020
6-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine
CID 58446374
3-Methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,4-triazolo[4,3-a]pyridine
CID 58579651
6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine
CID 77231051
6-Bromo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]boronic acid
CID 157312951
2-(2,5-Dimethylpyrrol-1-yl)-8-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine
CID 176293696
2-(2,5-Dimethylpyrrol-1-yl)-6-fluoro-8-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine
CID 176293829
2-(2,5-Dimethylpyrrol-1-yl)-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine
CID 176293840
2-(2,5-Dimethylpyrrol-1-yl)-7-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine
CID 176294011
2-(2,5-Dimethylpyrrol-1-yl)-6-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine
CID 176294071
2-[2-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 171111239

Frequently Asked Questions

What is the IUPAC name of 6-bromo-[1,2,4]triazolo[1,5-a]pyridine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 6-bromo-[1,2,4]triazolo[1,5-a]pyridine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine (CID 159555960) is 6-bromo-[1,2,4]triazolo[1,5-a]pyridine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 6-bromo-[1,2,4]triazolo[1,5-a]pyridine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 6-bromo-[1,2,4]triazolo[1,5-a]pyridine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine is Brc1ccc2ncnn2c1.CC1(C)OB(c2ccc3ncnn3c2)OC1(C)C.
What is the InChIKey of 6-bromo-[1,2,4]triazolo[1,5-a]pyridine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is MFZLDPKHCZZCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BN3O2.C6H4BrN3/c1-11(2)12(3,4)18-13(17-11)9-5-6-10-14-8-15-16(10)7-9;7-5-1-2-6-8-4-9-10(6)3-5/h5-8H,1-4H3;1-4H.
What are the key properties of 6-bromo-[1,2,4]triazolo[1,5-a]pyridine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine?
6-bromo-[1,2,4]triazolo[1,5-a]pyridine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 443.11 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-[1,2,4]triazolo[1,5-a]pyridine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 159555960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).