8-chloro-3-(2,5-dihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

C13H8ClN3O4 — CID 136903971

IUPAC8-chloro-3-(2,5-dihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(Cl)c2nnc(-c3cc(O)ccc3O)n2c1
InChIInChI=1S/C13H8ClN3O4/c14-9-3-6(13(20)21)5-17-11(15-16-12(9)17)8-4-7(18)1-2-10(8)19/h1-5,18-19H,(H,20,21)
InChIKeyNQUDVRGPCWSQFD-UHFFFAOYSA-N
MW305.68 g/mol
LogP2.16
Rot. Bonds2

About 8-chloro-3-(2,5-dihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

8-chloro-3-(2,5-dihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 136903971) has the molecular formula C13H8ClN3O4 and a molecular weight of 305.68 g/mol. Its IUPAC name is 8-chloro-3-(2,5-dihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name8-chloro-3-(2,5-dihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
PubChem CID136903971
Molecular FormulaC13H8ClN3O4
Molecular Weight305.68 g/mol
Exact Mass305.02
IUPAC Name8-chloro-3-(2,5-dihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(Cl)c2nnc(-c3cc(O)ccc3O)n2c1
InChIInChI=1S/C13H8ClN3O4/c14-9-3-6(13(20)21)5-17-11(15-16-12(9)17)8-4-7(18)1-2-10(8)19/h1-5,18-19H,(H,20,21)
InChIKeyNQUDVRGPCWSQFD-UHFFFAOYSA-N
XLogP2.16
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.68
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromo-4-fluorophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393517
3-(5-bromo-2-methylphenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393347
8-chloro-3-(2-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393487
8-chloro-3-(3-chloro-2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393296
3-(4-bromo-3-methylphenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393354
3-(3-bromo-4-methylphenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393432
3-(3-bromophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393304
8-chloro-3-(5-fluoro-2-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393289
methyl 3-(2-bromophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 105393579
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
8-chloro-3-(4-propylthiadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393493

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(2,5-dihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The IUPAC name of 8-chloro-3-(2,5-dihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 136903971) is 8-chloro-3-(2,5-dihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 8-chloro-3-(2,5-dihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The canonical SMILES for 8-chloro-3-(2,5-dihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is O=C(O)c1cc(Cl)c2nnc(-c3cc(O)ccc3O)n2c1.
What is the InChIKey of 8-chloro-3-(2,5-dihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The InChIKey is NQUDVRGPCWSQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O4/c14-9-3-6(13(20)21)5-17-11(15-16-12(9)17)8-4-7(18)1-2-10(8)19/h1-5,18-19H,(H,20,21).
What are the key properties of 8-chloro-3-(2,5-dihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
8-chloro-3-(2,5-dihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 305.68 g/mol, XLogP of 2.16, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(2,5-dihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 136903971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).