3-octyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

C15H21N3O2 — CID 65427572

IUPAC3-octyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESCCCCCCCCc1nnc2ccc(C(=O)O)cn12
InChIInChI=1S/C15H21N3O2/c1-2-3-4-5-6-7-8-13-16-17-14-10-9-12(15(19)20)11-18(13)14/h9-11H,2-8H2,1H3,(H,19,20)
InChIKeyWAAVDTIFHUTXLP-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.33
Rot. Bonds8

About 3-octyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

3-octyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 65427572) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-octyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-octyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
PubChem CID65427572
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name3-octyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESCCCCCCCCc1nnc2ccc(C(=O)O)cn12
InChIInChI=1S/C15H21N3O2/c1-2-3-4-5-6-7-8-13-16-17-14-10-9-12(15(19)20)11-18(13)14/h9-11H,2-8H2,1H3,(H,19,20)
InChIKeyWAAVDTIFHUTXLP-UHFFFAOYSA-N
XLogP3.33
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-heptyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 55068173
3-pentyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 62387950
3-(methylaminomethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 117257179
3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 62390046
3-[2-(oxan-2-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 63953397
1-(3-propyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)piperidine-3-carboxylic acid
CID 84614333
3-(thiophen-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 62389874
3-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 62389506
3-(2-methoxypropan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 103022465
3-[(3-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 62388791
methyl 3-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 115384667
3,4-didodecylbenzoic acid
CID 71073316

Frequently Asked Questions

What is the IUPAC name of 3-octyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The IUPAC name of 3-octyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 65427572) is 3-octyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-octyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The canonical SMILES for 3-octyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is CCCCCCCCc1nnc2ccc(C(=O)O)cn12.
What is the InChIKey of 3-octyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The InChIKey is WAAVDTIFHUTXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-2-3-4-5-6-7-8-13-16-17-14-10-9-12(15(19)20)11-18(13)14/h9-11H,2-8H2,1H3,(H,19,20).
What are the key properties of 3-octyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
3-octyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 65427572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).