5-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid

C12H6Cl2N4O2 — CID 29274999

IUPAC5-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(Cl)ccc2Cl)nc2ncnn12
InChIInChI=1S/C12H6Cl2N4O2/c13-6-1-2-8(14)7(3-6)9-4-10(11(19)20)18-12(17-9)15-5-16-18/h1-5H,(H,19,20)
InChIKeyAIMLEYJVTNJDDR-UHFFFAOYSA-N
MW309.11 g/mol
LogP2.80
Rot. Bonds2

About 5-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid

5-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 29274999) has the molecular formula C12H6Cl2N4O2 and a molecular weight of 309.11 g/mol. Its IUPAC name is 5-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name5-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID29274999
Molecular FormulaC12H6Cl2N4O2
Molecular Weight309.11 g/mol
Exact Mass307.99
IUPAC Name5-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(Cl)ccc2Cl)nc2ncnn12
InChIInChI=1S/C12H6Cl2N4O2/c13-6-1-2-8(14)7(3-6)9-4-10(11(19)20)18-12(17-9)15-5-16-18/h1-5H,(H,19,20)
InChIKeyAIMLEYJVTNJDDR-UHFFFAOYSA-N
XLogP2.80
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 5-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 29274999) is 5-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 5-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 5-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid is O=C(O)c1cc(-c2cc(Cl)ccc2Cl)nc2ncnn12.
What is the InChIKey of 5-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is AIMLEYJVTNJDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2N4O2/c13-6-1-2-8(14)7(3-6)9-4-10(11(19)20)18-12(17-9)15-5-16-18/h1-5H,(H,19,20).
What are the key properties of 5-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
5-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 309.11 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 29274999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).