8-chloro-3-(2-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

C13H7ClIN3O2 — CID 105393487

IUPAC8-chloro-3-(2-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(Cl)c2nnc(-c3ccccc3I)n2c1
InChIInChI=1S/C13H7ClIN3O2/c14-9-5-7(13(19)20)6-18-11(16-17-12(9)18)8-3-1-2-4-10(8)15/h1-6H,(H,19,20)
InChIKeyFFRYOAHWNDQIDT-UHFFFAOYSA-N
MW399.58 g/mol
LogP3.35
Rot. Bonds2

About 8-chloro-3-(2-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

8-chloro-3-(2-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 105393487) has the molecular formula C13H7ClIN3O2 and a molecular weight of 399.58 g/mol. Its IUPAC name is 8-chloro-3-(2-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name8-chloro-3-(2-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
PubChem CID105393487
Molecular FormulaC13H7ClIN3O2
Molecular Weight399.58 g/mol
Exact Mass398.93
IUPAC Name8-chloro-3-(2-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(Cl)c2nnc(-c3ccccc3I)n2c1
InChIInChI=1S/C13H7ClIN3O2/c14-9-5-7(13(19)20)6-18-11(16-17-12(9)18)8-3-1-2-4-10(8)15/h1-6H,(H,19,20)
InChIKeyFFRYOAHWNDQIDT-UHFFFAOYSA-N
XLogP3.35
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-chloro-3-(3-chloro-2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393296
8-chloro-3-(2,5-dihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 136903971
3-(5-bromo-2-methylphenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393347
3-(2-bromo-4-fluorophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393517
3-(3-bromophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393304
methyl 8-chloro-3-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 105393557
methyl 3-(2-bromophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 105393579
3-(3-bromo-4-methylphenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393432
8-chloro-3-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393289
3-(4-bromo-3-methylphenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393354
3-(5-bromothiophen-3-yl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 114021782
8-chloro-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393330

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(2-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The IUPAC name of 8-chloro-3-(2-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 105393487) is 8-chloro-3-(2-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 8-chloro-3-(2-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The canonical SMILES for 8-chloro-3-(2-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is O=C(O)c1cc(Cl)c2nnc(-c3ccccc3I)n2c1.
What is the InChIKey of 8-chloro-3-(2-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The InChIKey is FFRYOAHWNDQIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClIN3O2/c14-9-5-7(13(19)20)6-18-11(16-17-12(9)18)8-3-1-2-4-10(8)15/h1-6H,(H,19,20).
What are the key properties of 8-chloro-3-(2-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
8-chloro-3-(2-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 399.58 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(2-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 105393487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).