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

C14H9Cl2N3O2 — CID 105393470

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

8-chloro-3-[(3-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 105393470) has the molecular formula C14H9Cl2N3O2 and a molecular weight of 322.15 g/mol. Its IUPAC name is 8-chloro-3-[(3-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 8-chloro-3-[(3-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
• PubChem CID: 105393470
• Molecular Formula: C14H9Cl2N3O2
• Molecular Weight: 322.15 g/mol
• Exact Mass: 321.01
• IUPAC Name: 8-chloro-3-[(3-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
• SMILES: O=C(O)c1cc(Cl)c2nnc(Cc3cccc(Cl)c3)n2c1
• InChI: InChI=1S/C14H9Cl2N3O2/c15-10-3-1-2-8(4-10)5-12-17-18-13-11(16)6-9(14(20)21)7-19(12)13/h1-4,6-7H,5H2,(H,20,21)
• InChIKey: KXVPZSGJIVMKKD-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 67.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.15
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(3-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?

The IUPAC name of 8-chloro-3-[(3-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 105393470) is 8-chloro-3-[(3-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

What is the SMILES notation for 8-chloro-3-[(3-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?

The canonical SMILES for 8-chloro-3-[(3-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is O=C(O)c1cc(Cl)c2nnc(Cc3cccc(Cl)c3)n2c1.

What is the InChIKey of 8-chloro-3-[(3-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?

The InChIKey is KXVPZSGJIVMKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3O2/c15-10-3-1-2-8(4-10)5-12-17-18-13-11(16)6-9(14(20)21)7-19(12)13/h1-4,6-7H,5H2,(H,20,21).

What are the key properties of 8-chloro-3-[(3-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?

8-chloro-3-[(3-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 322.15 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-3-[(3-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 105393470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).