8-chloro-3-hexan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

C13H16ClN3O2 — CID 114247000

IUPAC8-chloro-3-hexan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESCCCCC(C)c1nnc2c(Cl)cc(C(=O)O)cn12
InChIInChI=1S/C13H16ClN3O2/c1-3-4-5-8(2)11-15-16-12-10(14)6-9(13(18)19)7-17(11)12/h6-8H,3-5H2,1-2H3,(H,18,19)
InChIKeyNUDWHGQPQBAXSM-UHFFFAOYSA-N
MW281.74 g/mol
LogP3.37
Rot. Bonds5

About 8-chloro-3-hexan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

8-chloro-3-hexan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 114247000) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 8-chloro-3-hexan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name8-chloro-3-hexan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
PubChem CID114247000
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name8-chloro-3-hexan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESCCCCC(C)c1nnc2c(Cl)cc(C(=O)O)cn12
InChIInChI=1S/C13H16ClN3O2/c1-3-4-5-8(2)11-15-16-12-10(14)6-9(13(18)19)7-17(11)12/h6-8H,3-5H2,1-2H3,(H,18,19)
InChIKeyNUDWHGQPQBAXSM-UHFFFAOYSA-N
XLogP3.37
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-hexan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The IUPAC name of 8-chloro-3-hexan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 114247000) is 8-chloro-3-hexan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 8-chloro-3-hexan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The canonical SMILES for 8-chloro-3-hexan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is CCCCC(C)c1nnc2c(Cl)cc(C(=O)O)cn12.
What is the InChIKey of 8-chloro-3-hexan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The InChIKey is NUDWHGQPQBAXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-3-4-5-8(2)11-15-16-12-10(14)6-9(13(18)19)7-17(11)12/h6-8H,3-5H2,1-2H3,(H,18,19).
What are the key properties of 8-chloro-3-hexan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
8-chloro-3-hexan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 281.74 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-hexan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 114247000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).