4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoic acid

C16H11N3O2 — CID 90305940

IUPAC4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1C#Cc1nnc2ccccn12
InChIInChI=1S/C16H11N3O2/c1-11-5-6-13(16(20)21)10-12(11)7-8-15-18-17-14-4-2-3-9-19(14)15/h2-6,9-10H,1H3,(H,20,21)
InChIKeyZADSNBLLEUPZRK-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.14
Rot. Bonds1

About 4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoic acid

4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoic acid (PubChem CID 90305940) has the molecular formula C16H11N3O2 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoic acid
PubChem CID90305940
Molecular FormulaC16H11N3O2
Molecular Weight277.28 g/mol
Exact Mass277.09
IUPAC Name4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1C#Cc1nnc2ccccn12
InChIInChI=1S/C16H11N3O2/c1-11-5-6-13(16(20)21)10-12(11)7-8-15-18-17-14-4-2-3-9-19(14)15/h2-6,9-10H,1H3,(H,20,21)
InChIKeyZADSNBLLEUPZRK-UHFFFAOYSA-N
XLogP2.14
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoic acid?
The IUPAC name of 4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoic acid (CID 90305940) is 4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoic acid?
The canonical SMILES for 4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoic acid is Cc1ccc(C(=O)O)cc1C#Cc1nnc2ccccn12.
What is the InChIKey of 4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoic acid?
The InChIKey is ZADSNBLLEUPZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2/c1-11-5-6-13(16(20)21)10-12(11)7-8-15-18-17-14-4-2-3-9-19(14)15/h2-6,9-10H,1H3,(H,20,21).
What are the key properties of 4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoic acid?
4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoic acid has a molecular weight of 277.28 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzoic acid is sourced from PubChem (CID 90305940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).