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

C12H9FN6O2 — CID 7200001

IUPAC2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESNC(=O)Cn1cnc2c(nnn2-c2cccc(F)c2)c1=O
InChIInChI=1S/C12H9FN6O2/c13-7-2-1-3-8(4-7)19-11-10(16-17-19)12(21)18(6-15-11)5-9(14)20/h1-4,6H,5H2,(H2,14,20)
InChIKeyPKGALTMHIJYESP-UHFFFAOYSA-N
MW288.24 g/mol
LogP-0.40
Rot. Bonds3

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

2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 7200001) has the molecular formula C12H9FN6O2 and a molecular weight of 288.24 g/mol. Its IUPAC name is 2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound Name2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID7200001
Molecular FormulaC12H9FN6O2
Molecular Weight288.24 g/mol
Exact Mass288.08
IUPAC Name2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESNC(=O)Cn1cnc2c(nnn2-c2cccc(F)c2)c1=O
InChIInChI=1S/C12H9FN6O2/c13-7-2-1-3-8(4-7)19-11-10(16-17-19)12(21)18(6-15-11)5-9(14)20/h1-4,6H,5H2,(H2,14,20)
InChIKeyPKGALTMHIJYESP-UHFFFAOYSA-N
XLogP-0.40
TPSA108.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of 2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 7200001) is 2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for 2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for 2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is NC(=O)Cn1cnc2c(nnn2-c2cccc(F)c2)c1=O.
What is the InChIKey of 2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is PKGALTMHIJYESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN6O2/c13-7-2-1-3-8(4-7)19-11-10(16-17-19)12(21)18(6-15-11)5-9(14)20/h1-4,6H,5H2,(H2,14,20).
What are the key properties of 2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 288.24 g/mol, XLogP of -0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 7200001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).