2-but-2-ynyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione

C15H11FN4O2 — CID 163358343

IUPAC2-but-2-ynyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione
SMILESCC#CCn1nc2c(=O)n(-c3cccc(F)c3)ccn2c1=O
InChIInChI=1S/C15H11FN4O2/c1-2-3-7-20-15(22)19-9-8-18(14(21)13(19)17-20)12-6-4-5-11(16)10-12/h4-6,8-10H,7H2,1H3
InChIKeySULUVWJMMREFJY-UHFFFAOYSA-N
MW298.28 g/mol
LogP0.81
Rot. Bonds2

About 2-but-2-ynyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione

2-but-2-ynyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione (PubChem CID 163358343) has the molecular formula C15H11FN4O2 and a molecular weight of 298.28 g/mol. Its IUPAC name is 2-but-2-ynyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione.

Molecular Properties

Compound Name2-but-2-ynyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione
PubChem CID163358343
Molecular FormulaC15H11FN4O2
Molecular Weight298.28 g/mol
Exact Mass298.09
IUPAC Name2-but-2-ynyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione
SMILESCC#CCn1nc2c(=O)n(-c3cccc(F)c3)ccn2c1=O
InChIInChI=1S/C15H11FN4O2/c1-2-3-7-20-15(22)19-9-8-18(14(21)13(19)17-20)12-6-4-5-11(16)10-12/h4-6,8-10H,7H2,1H3
InChIKeySULUVWJMMREFJY-UHFFFAOYSA-N
XLogP0.81
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione?
The IUPAC name of 2-but-2-ynyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione (CID 163358343) is 2-but-2-ynyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione.
What is the SMILES notation for 2-but-2-ynyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione?
The canonical SMILES for 2-but-2-ynyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione is CC#CCn1nc2c(=O)n(-c3cccc(F)c3)ccn2c1=O.
What is the InChIKey of 2-but-2-ynyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione?
The InChIKey is SULUVWJMMREFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O2/c1-2-3-7-20-15(22)19-9-8-18(14(21)13(19)17-20)12-6-4-5-11(16)10-12/h4-6,8-10H,7H2,1H3.
What are the key properties of 2-but-2-ynyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione?
2-but-2-ynyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione has a molecular weight of 298.28 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazine-3,8-dione is sourced from PubChem (CID 163358343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).