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

C8H6ClN3O3 — CID 105393330

IUPAC8-chloro-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(Cl)c2nnc(CO)n2c1
InChIInChI=1S/C8H6ClN3O3/c9-5-1-4(8(14)15)2-12-6(3-13)10-11-7(5)12/h1-2,13H,3H2,(H,14,15)
InChIKeyKXLXFAKAZAQOAM-UHFFFAOYSA-N
MW227.61 g/mol
LogP0.57
Rot. Bonds2

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

8-chloro-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 105393330) has the molecular formula C8H6ClN3O3 and a molecular weight of 227.61 g/mol. Its IUPAC name is 8-chloro-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name8-chloro-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
PubChem CID105393330
Molecular FormulaC8H6ClN3O3
Molecular Weight227.61 g/mol
Exact Mass227.01
IUPAC Name8-chloro-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(Cl)c2nnc(CO)n2c1
InChIInChI=1S/C8H6ClN3O3/c9-5-1-4(8(14)15)2-12-6(3-13)10-11-7(5)12/h1-2,13H,3H2,(H,14,15)
InChIKeyKXLXFAKAZAQOAM-UHFFFAOYSA-N
XLogP0.57
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.61
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-chloro-3-[(3-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393470
methyl 8-chloro-3-(2-methoxy-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 103022470
3-(5-bromothiophen-3-yl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 114021782
8-chloro-3-(2,2-dimethylcyclopropyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 107003057
8-chloro-3-hexan-2-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 114247000
8-chloro-3-(2-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393487
8-chloro-3-(2,5-dihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 136903971
2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]acetic acid
CID 55125983
8-chloro-3-(3-chloro-2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393296
3-(3-bromophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393304
8-chloro-3-(4-propylthiadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393493
3-(4-bromo-3-methylphenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393354

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The IUPAC name of 8-chloro-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 105393330) is 8-chloro-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 8-chloro-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The canonical SMILES for 8-chloro-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is O=C(O)c1cc(Cl)c2nnc(CO)n2c1.
What is the InChIKey of 8-chloro-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The InChIKey is KXLXFAKAZAQOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O3/c9-5-1-4(8(14)15)2-12-6(3-13)10-11-7(5)12/h1-2,13H,3H2,(H,14,15).
What are the key properties of 8-chloro-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
8-chloro-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 227.61 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(hydroxymethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 105393330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).