[2-formyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]boronic acid

C14H16BN3O4 — CID 166428730

IUPAC[2-formyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]boronic acid
SMILESO=Cc1c(OCc2nnc3n2CCCC3)cccc1B(O)O
InChIInChI=1S/C14H16BN3O4/c19-8-10-11(15(20)21)4-3-5-12(10)22-9-14-17-16-13-6-1-2-7-18(13)14/h3-5,8,20-21H,1-2,6-7,9H2
InChIKeyOOHAZGORPDVGCJ-UHFFFAOYSA-N
MW301.11 g/mol
LogP-0.31
Rot. Bonds5

About [2-formyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]boronic acid

[2-formyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]boronic acid (PubChem CID 166428730) has the molecular formula C14H16BN3O4 and a molecular weight of 301.11 g/mol. Its IUPAC name is [2-formyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[2-formyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]boronic acid
PubChem CID166428730
Molecular FormulaC14H16BN3O4
Molecular Weight301.11 g/mol
Exact Mass301.12
IUPAC Name[2-formyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]boronic acid
SMILESO=Cc1c(OCc2nnc3n2CCCC3)cccc1B(O)O
InChIInChI=1S/C14H16BN3O4/c19-8-10-11(15(20)21)4-3-5-12(10)22-9-14-17-16-13-6-1-2-7-18(13)14/h3-5,8,20-21H,1-2,6-7,9H2
InChIKeyOOHAZGORPDVGCJ-UHFFFAOYSA-N
XLogP-0.31
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.11
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-tert-butylphenoxy)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 107078778
1-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]propan-1-ol
CID 107078070
1-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]ethanamine
CID 107076518
4-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid
CID 107076427
2-fluoro-6-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzonitrile
CID 103849655
4-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline
CID 107076335
3-bromo-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)benzoic acid
CID 107077960
3-[(4-ethylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 7566122
[4-chloro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]methanamine
CID 107076325
[5-chloro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]methanol
CID 107078064
(2R)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)propanoic acid
CID 107076457
N-methyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]methanamine
CID 107076535

Frequently Asked Questions

What is the IUPAC name of [2-formyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]boronic acid?
The IUPAC name of [2-formyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]boronic acid (CID 166428730) is [2-formyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]boronic acid.
What is the SMILES notation for [2-formyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]boronic acid?
The canonical SMILES for [2-formyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]boronic acid is O=Cc1c(OCc2nnc3n2CCCC3)cccc1B(O)O.
What is the InChIKey of [2-formyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]boronic acid?
The InChIKey is OOHAZGORPDVGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BN3O4/c19-8-10-11(15(20)21)4-3-5-12(10)22-9-14-17-16-13-6-1-2-7-18(13)14/h3-5,8,20-21H,1-2,6-7,9H2.
What are the key properties of [2-formyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]boronic acid?
[2-formyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]boronic acid has a molecular weight of 301.11 g/mol, XLogP of -0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]boronic acid is sourced from PubChem (CID 166428730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).