2-[2-(4-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(2-ethylphenyl)acetamide

C22H20ClN5O2 — CID 50750740

IUPAC2-[2-(4-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)Cn1c(C)cc(=O)n2nc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C22H20ClN5O2/c1-3-15-6-4-5-7-18(15)24-19(29)13-27-14(2)12-20(30)28-22(27)25-21(26-28)16-8-10-17(23)11-9-16/h4-12H,3,13H2,1-2H3,(H,24,29)
InChIKeyWSDVDDAVBSWIAH-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.72
Rot. Bonds5

About 2-[2-(4-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(2-ethylphenyl)acetamide

2-[2-(4-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(2-ethylphenyl)acetamide (PubChem CID 50750740) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(2-ethylphenyl)acetamide
PubChem CID50750740
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC Name2-[2-(4-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)Cn1c(C)cc(=O)n2nc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C22H20ClN5O2/c1-3-15-6-4-5-7-18(15)24-19(29)13-27-14(2)12-20(30)28-22(27)25-21(26-28)16-8-10-17(23)11-9-16/h4-12H,3,13H2,1-2H3,(H,24,29)
InChIKeyWSDVDDAVBSWIAH-UHFFFAOYSA-N
XLogP3.72
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(2-ethylphenyl)acetamide?
The IUPAC name of 2-[2-(4-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(2-ethylphenyl)acetamide (CID 50750740) is 2-[2-(4-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(2-ethylphenyl)acetamide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(2-ethylphenyl)acetamide?
The canonical SMILES for 2-[2-(4-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(2-ethylphenyl)acetamide is CCc1ccccc1NC(=O)Cn1c(C)cc(=O)n2nc(-c3ccc(Cl)cc3)nc12.
What is the InChIKey of 2-[2-(4-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(2-ethylphenyl)acetamide?
The InChIKey is WSDVDDAVBSWIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-3-15-6-4-5-7-18(15)24-19(29)13-27-14(2)12-20(30)28-22(27)25-21(26-28)16-8-10-17(23)11-9-16/h4-12H,3,13H2,1-2H3,(H,24,29).
What are the key properties of 2-[2-(4-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(2-ethylphenyl)acetamide?
2-[2-(4-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(2-ethylphenyl)acetamide has a molecular weight of 421.89 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 50750740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).