5-(cyclobutadienyl)-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C16H11FN4O — CID 67415168

IUPAC5-(cyclobutadienyl)-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(Cc2cccc(F)c2)c(C2=CC=C2)nc2nc[nH]n12
InChIInChI=1S/C16H11FN4O/c17-12-6-1-3-10(7-12)8-13-14(11-4-2-5-11)20-16-18-9-19-21(16)15(13)22/h1-7,9H,8H2,(H,18,19,20)
InChIKeyCLODWQZZKIEHLC-UHFFFAOYSA-N
MW294.29 g/mol
LogP2.10
Rot. Bonds3

About 5-(cyclobutadienyl)-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-(cyclobutadienyl)-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 67415168) has the molecular formula C16H11FN4O and a molecular weight of 294.29 g/mol. Its IUPAC name is 5-(cyclobutadienyl)-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(cyclobutadienyl)-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID67415168
Molecular FormulaC16H11FN4O
Molecular Weight294.29 g/mol
Exact Mass294.09
IUPAC Name5-(cyclobutadienyl)-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(Cc2cccc(F)c2)c(C2=CC=C2)nc2nc[nH]n12
InChIInChI=1S/C16H11FN4O/c17-12-6-1-3-10(7-12)8-13-14(11-4-2-5-11)20-16-18-9-19-21(16)15(13)22/h1-7,9H,8H2,(H,18,19,20)
InChIKeyCLODWQZZKIEHLC-UHFFFAOYSA-N
XLogP2.10
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclobutadienyl)-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(cyclobutadienyl)-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 67415168) is 5-(cyclobutadienyl)-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(cyclobutadienyl)-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(cyclobutadienyl)-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1c(Cc2cccc(F)c2)c(C2=CC=C2)nc2nc[nH]n12.
What is the InChIKey of 5-(cyclobutadienyl)-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is CLODWQZZKIEHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O/c17-12-6-1-3-10(7-12)8-13-14(11-4-2-5-11)20-16-18-9-19-21(16)15(13)22/h1-7,9H,8H2,(H,18,19,20).
What are the key properties of 5-(cyclobutadienyl)-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(cyclobutadienyl)-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 294.29 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclobutadienyl)-6-[(3-fluorophenyl)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 67415168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).