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

C14H19N3O2 — CID 55068173

IUPAC3-heptyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESCCCCCCCc1nnc2ccc(C(=O)O)cn12
InChIInChI=1S/C14H19N3O2/c1-2-3-4-5-6-7-12-15-16-13-9-8-11(14(18)19)10-17(12)13/h8-10H,2-7H2,1H3,(H,18,19)
InChIKeyOIMBKYWPYIDXTI-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.94
Rot. Bonds7

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

3-heptyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 55068173) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-heptyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-heptyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
PubChem CID55068173
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name3-heptyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESCCCCCCCc1nnc2ccc(C(=O)O)cn12
InChIInChI=1S/C14H19N3O2/c1-2-3-4-5-6-7-12-15-16-13-9-8-11(14(18)19)10-17(12)13/h8-10H,2-7H2,1H3,(H,18,19)
InChIKeyOIMBKYWPYIDXTI-UHFFFAOYSA-N
XLogP2.94
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.94
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-octyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 65427572
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-heptyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The IUPAC name of 3-heptyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 55068173) is 3-heptyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-heptyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The canonical SMILES for 3-heptyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is CCCCCCCc1nnc2ccc(C(=O)O)cn12.
What is the InChIKey of 3-heptyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The InChIKey is OIMBKYWPYIDXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-2-3-4-5-6-7-12-15-16-13-9-8-11(14(18)19)10-17(12)13/h8-10H,2-7H2,1H3,(H,18,19).
What are the key properties of 3-heptyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
3-heptyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 55068173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).