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

C19H15FN6O2 — CID 7111103

IUPAC2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
SMILESO=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)Nc1ccccc1
InChIInChI=1S/C19H15FN6O2/c20-14-8-6-13(7-9-14)10-26-18-17(23-24-26)19(28)25(12-21-18)11-16(27)22-15-4-2-1-3-5-15/h1-9,12H,10-11H2,(H,22,27)
InChIKeyXNHZKUWAPZCVRR-UHFFFAOYSA-N
MW378.37 g/mol
LogP1.81
Rot. Bonds5

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

2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide (PubChem CID 7111103) has the molecular formula C19H15FN6O2 and a molecular weight of 378.37 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
PubChem CID7111103
Molecular FormulaC19H15FN6O2
Molecular Weight378.37 g/mol
Exact Mass378.12
IUPAC Name2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
SMILESO=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)Nc1ccccc1
InChIInChI=1S/C19H15FN6O2/c20-14-8-6-13(7-9-14)10-26-18-17(23-24-26)19(28)25(12-21-18)11-16(27)22-15-4-2-1-3-5-15/h1-9,12H,10-11H2,(H,22,27)
InChIKeyXNHZKUWAPZCVRR-UHFFFAOYSA-N
XLogP1.81
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide (CID 7111103) is 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide is O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)Nc1ccccc1.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide?
The InChIKey is XNHZKUWAPZCVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN6O2/c20-14-8-6-13(7-9-14)10-26-18-17(23-24-26)19(28)25(12-21-18)11-16(27)22-15-4-2-1-3-5-15/h1-9,12H,10-11H2,(H,22,27).
What are the key properties of 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide?
2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide has a molecular weight of 378.37 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide is sourced from PubChem (CID 7111103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).