2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-methylphenyl)acetamide

C20H17FN6O2 — CID 53201524

IUPAC2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2nc3nc(Nc4ccc(F)cc4)ccn3c2=O)cc1
InChIInChI=1S/C20H17FN6O2/c1-13-2-6-16(7-3-13)23-18(28)12-27-20(29)26-11-10-17(24-19(26)25-27)22-15-8-4-14(21)5-9-15/h2-11H,12H2,1H3,(H,23,28)(H,22,24,25)
InChIKeyIOAORUSBPFSVPH-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.72
Rot. Bonds5

About 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-methylphenyl)acetamide

2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-methylphenyl)acetamide (PubChem CID 53201524) has the molecular formula C20H17FN6O2 and a molecular weight of 392.39 g/mol. Its IUPAC name is 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-methylphenyl)acetamide
PubChem CID53201524
Molecular FormulaC20H17FN6O2
Molecular Weight392.39 g/mol
Exact Mass392.14
IUPAC Name2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2nc3nc(Nc4ccc(F)cc4)ccn3c2=O)cc1
InChIInChI=1S/C20H17FN6O2/c1-13-2-6-16(7-3-13)23-18(28)12-27-20(29)26-11-10-17(24-19(26)25-27)22-15-8-4-14(21)5-9-15/h2-11H,12H2,1H3,(H,23,28)(H,22,24,25)
InChIKeyIOAORUSBPFSVPH-UHFFFAOYSA-N
XLogP2.72
TPSA93.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
CID 53201513
2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(2-methylphenyl)acetamide
CID 53201485
methyl 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetate
CID 95921234
N-(2-chlorophenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
CID 53201500
N-[(3-chloro-4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
CID 53201518
N-[(2-chlorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
CID 53201515
N-(4-acetamidophenyl)-2-(3-oxo-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide
CID 171323338
2-(7-anilino-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 94683438
1-[2-(4-fluoroanilino)-2-oxoethyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 26845085
7-(4-fluoroanilino)-5-methyl-2-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 53201578
2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methylphenyl)acetamide
CID 53201374
2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-phenylacetamide
CID 53201254

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-methylphenyl)acetamide (CID 53201524) is 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cn2nc3nc(Nc4ccc(F)cc4)ccn3c2=O)cc1.
What is the InChIKey of 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is IOAORUSBPFSVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O2/c1-13-2-6-16(7-3-13)23-18(28)12-27-20(29)26-11-10-17(24-19(26)25-27)22-15-8-4-14(21)5-9-15/h2-11H,12H2,1H3,(H,23,28)(H,22,24,25).
What are the key properties of 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-methylphenyl)acetamide?
2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 392.39 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 53201524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).