N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide

C20H16FN7O3 — CID 44826502

IUPACN-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)Cn2cnc3c(nnn3-c3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C20H16FN7O3/c1-12(29)23-14-4-6-15(7-5-14)24-17(30)10-27-11-22-19-18(20(27)31)25-26-28(19)16-8-2-13(21)3-9-16/h2-9,11H,10H2,1H3,(H,23,29)(H,24,30)
InChIKeyNTOQBCGIFQNHOJ-UHFFFAOYSA-N
MW421.39 g/mol
LogP1.71
Rot. Bonds5

About N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide

N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 44826502) has the molecular formula C20H16FN7O3 and a molecular weight of 421.39 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID44826502
Molecular FormulaC20H16FN7O3
Molecular Weight421.39 g/mol
Exact Mass421.13
IUPAC NameN-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)Cn2cnc3c(nnn3-c3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C20H16FN7O3/c1-12(29)23-14-4-6-15(7-5-14)24-17(30)10-27-11-22-19-18(20(27)31)25-26-28(19)16-8-2-13(21)3-9-16/h2-9,11H,10H2,1H3,(H,23,29)(H,24,30)
InChIKeyNTOQBCGIFQNHOJ-UHFFFAOYSA-N
XLogP1.71
TPSA123.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-fluorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869684
N-(3-chlorophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869598
2-[3-(4-methylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 7159357
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869612
N-(4-acetylphenyl)-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 7111137
N-(2,4-difluorophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869601
N-(4-acetamidophenyl)-2-(3-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 25284277
2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-ethylphenyl)acetamide
CID 7476018
2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 7111194
N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554522
N-cyclopentyl-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869615
N-cyclohexyl-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869616

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 44826502) is N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is CC(=O)Nc1ccc(NC(=O)Cn2cnc3c(nnn3-c3ccc(F)cc3)c2=O)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is NTOQBCGIFQNHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN7O3/c1-12(29)23-14-4-6-15(7-5-14)24-17(30)10-27-11-22-19-18(20(27)31)25-26-28(19)16-8-2-13(21)3-9-16/h2-9,11H,10H2,1H3,(H,23,29)(H,24,30).
What are the key properties of N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 421.39 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 44826502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).