4-[2-(4-chlorophenyl)ethyl]-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

C17H15ClN4O3 — CID 72546637

IUPAC4-[2-(4-chlorophenyl)ethyl]-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cn(CCc2ccc(Cl)cc2)c2nc(C3CC3)nn2c1=O
InChIInChI=1S/C17H15ClN4O3/c18-12-5-1-10(2-6-12)7-8-21-9-13(16(24)25)15(23)22-17(21)19-14(20-22)11-3-4-11/h1-2,5-6,9,11H,3-4,7-8H2,(H,24,25)
InChIKeyAPTFWYZLOIKRDD-UHFFFAOYSA-N
MW358.79 g/mol
LogP2.36
Rot. Bonds5

About 4-[2-(4-chlorophenyl)ethyl]-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

4-[2-(4-chlorophenyl)ethyl]-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 72546637) has the molecular formula C17H15ClN4O3 and a molecular weight of 358.79 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)ethyl]-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)ethyl]-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID72546637
Molecular FormulaC17H15ClN4O3
Molecular Weight358.79 g/mol
Exact Mass358.08
IUPAC Name4-[2-(4-chlorophenyl)ethyl]-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cn(CCc2ccc(Cl)cc2)c2nc(C3CC3)nn2c1=O
InChIInChI=1S/C17H15ClN4O3/c18-12-5-1-10(2-6-12)7-8-21-9-13(16(24)25)15(23)22-17(21)19-14(20-22)11-3-4-11/h1-2,5-6,9,11H,3-4,7-8H2,(H,24,25)
InChIKeyAPTFWYZLOIKRDD-UHFFFAOYSA-N
XLogP2.36
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)ethyl]-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[2-(4-chlorophenyl)ethyl]-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 72546637) is 4-[2-(4-chlorophenyl)ethyl]-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[2-(4-chlorophenyl)ethyl]-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[2-(4-chlorophenyl)ethyl]-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid is O=C(O)c1cn(CCc2ccc(Cl)cc2)c2nc(C3CC3)nn2c1=O.
What is the InChIKey of 4-[2-(4-chlorophenyl)ethyl]-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is APTFWYZLOIKRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3/c18-12-5-1-10(2-6-12)7-8-21-9-13(16(24)25)15(23)22-17(21)19-14(20-22)11-3-4-11/h1-2,5-6,9,11H,3-4,7-8H2,(H,24,25).
What are the key properties of 4-[2-(4-chlorophenyl)ethyl]-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid?
4-[2-(4-chlorophenyl)ethyl]-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 358.79 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)ethyl]-2-cyclopropyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 72546637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).