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

C14H9BrClN3O2 — CID 105393432

IUPAC3-(3-bromo-4-methylphenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESCc1ccc(-c2nnc3c(Cl)cc(C(=O)O)cn23)cc1Br
InChIInChI=1S/C14H9BrClN3O2/c1-7-2-3-8(4-10(7)15)12-17-18-13-11(16)5-9(14(20)21)6-19(12)13/h2-6H,1H3,(H,20,21)
InChIKeyWGUTYCZEEWHXBR-UHFFFAOYSA-N
MW366.60 g/mol
LogP3.82
Rot. Bonds2

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

3-(3-bromo-4-methylphenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 105393432) has the molecular formula C14H9BrClN3O2 and a molecular weight of 366.60 g/mol. Its IUPAC name is 3-(3-bromo-4-methylphenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromo-4-methylphenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
PubChem CID105393432
Molecular FormulaC14H9BrClN3O2
Molecular Weight366.60 g/mol
Exact Mass364.96
IUPAC Name3-(3-bromo-4-methylphenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESCc1ccc(-c2nnc3c(Cl)cc(C(=O)O)cn23)cc1Br
InChIInChI=1S/C14H9BrClN3O2/c1-7-2-3-8(4-10(7)15)12-17-18-13-11(16)5-9(14(20)21)6-19(12)13/h2-6H,1H3,(H,20,21)
InChIKeyWGUTYCZEEWHXBR-UHFFFAOYSA-N
XLogP3.82
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.60
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromo-3-methylphenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393354
3-(3-bromophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393304
3-(5-bromo-2-methylphenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393347
3-(5-bromothiophen-3-yl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 114021782
3-(2-bromo-4-fluorophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393517
8-chloro-3-(2,5-dihydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 136903971
8-chloro-3-(3-chloro-2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393296
8-chloro-3-(2-iodophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 105393487
methyl 3-(2-bromophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 105393579
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
8-chloro-3-(2,2-dimethylcyclopropyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 107003057

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methylphenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The IUPAC name of 3-(3-bromo-4-methylphenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 105393432) is 3-(3-bromo-4-methylphenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-(3-bromo-4-methylphenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The canonical SMILES for 3-(3-bromo-4-methylphenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is Cc1ccc(-c2nnc3c(Cl)cc(C(=O)O)cn23)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methylphenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The InChIKey is WGUTYCZEEWHXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClN3O2/c1-7-2-3-8(4-10(7)15)12-17-18-13-11(16)5-9(14(20)21)6-19(12)13/h2-6H,1H3,(H,20,21).
What are the key properties of 3-(3-bromo-4-methylphenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
3-(3-bromo-4-methylphenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 366.60 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methylphenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 105393432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).