N-[(4-fluorophenyl)methyl]-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide

C19H15FN6O2 — CID 7111151

IUPACN-[(4-fluorophenyl)methyl]-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide
SMILESO=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H15FN6O2/c20-14-8-6-13(7-9-14)10-21-16(27)11-25-12-22-18-17(19(25)28)23-24-26(18)15-4-2-1-3-5-15/h1-9,12H,10-11H2,(H,21,27)
InChIKeyPNOBFFBATVOUSM-UHFFFAOYSA-N
MW378.37 g/mol
LogP1.43
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide

N-[(4-fluorophenyl)methyl]-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide (PubChem CID 7111151) has the molecular formula C19H15FN6O2 and a molecular weight of 378.37 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide
PubChem CID7111151
Molecular FormulaC19H15FN6O2
Molecular Weight378.37 g/mol
Exact Mass378.12
IUPAC NameN-[(4-fluorophenyl)methyl]-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide
SMILESO=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H15FN6O2/c20-14-8-6-13(7-9-14)10-21-16(27)11-25-12-22-18-17(19(25)28)23-24-26(18)15-4-2-1-3-5-15/h1-9,12H,10-11H2,(H,21,27)
InChIKeyPNOBFFBATVOUSM-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide (CID 7111151) is N-[(4-fluorophenyl)methyl]-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide is O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide?
The InChIKey is PNOBFFBATVOUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN6O2/c20-14-8-6-13(7-9-14)10-21-16(27)11-25-12-22-18-17(19(25)28)23-24-26(18)15-4-2-1-3-5-15/h1-9,12H,10-11H2,(H,21,27).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide?
N-[(4-fluorophenyl)methyl]-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide has a molecular weight of 378.37 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-(7-oxo-3-phenyltriazolo[4,5-d]pyrimidin-6-yl)acetamide is sourced from PubChem (CID 7111151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).