1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-(triazol-1-yl)butan-1-one

C15H13FN4O2 — CID 58128770

IUPAC1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-(triazol-1-yl)butan-1-one
SMILESO=C(CCCn1ccnn1)c1cc(-c2ccc(F)cc2)on1
InChIInChI=1S/C15H13FN4O2/c16-12-5-3-11(4-6-12)15-10-13(18-22-15)14(21)2-1-8-20-9-7-17-19-20/h3-7,9-10H,1-2,8H2
InChIKeyZKDODTAJIAKBHI-UHFFFAOYSA-N
MW300.29 g/mol
LogP2.74
Rot. Bonds6

About 1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-(triazol-1-yl)butan-1-one

1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-(triazol-1-yl)butan-1-one (PubChem CID 58128770) has the molecular formula C15H13FN4O2 and a molecular weight of 300.29 g/mol. Its IUPAC name is 1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-(triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-(triazol-1-yl)butan-1-one
PubChem CID58128770
Molecular FormulaC15H13FN4O2
Molecular Weight300.29 g/mol
Exact Mass300.10
IUPAC Name1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-(triazol-1-yl)butan-1-one
SMILESO=C(CCCn1ccnn1)c1cc(-c2ccc(F)cc2)on1
InChIInChI=1S/C15H13FN4O2/c16-12-5-3-11(4-6-12)15-10-13(18-22-15)14(21)2-1-8-20-9-7-17-19-20/h3-7,9-10H,1-2,8H2
InChIKeyZKDODTAJIAKBHI-UHFFFAOYSA-N
XLogP2.74
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-(triazol-1-yl)butan-1-one?
The IUPAC name of 1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-(triazol-1-yl)butan-1-one (CID 58128770) is 1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-(triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-(triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-(triazol-1-yl)butan-1-one is O=C(CCCn1ccnn1)c1cc(-c2ccc(F)cc2)on1.
What is the InChIKey of 1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-(triazol-1-yl)butan-1-one?
The InChIKey is ZKDODTAJIAKBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O2/c16-12-5-3-11(4-6-12)15-10-13(18-22-15)14(21)2-1-8-20-9-7-17-19-20/h3-7,9-10H,1-2,8H2.
What are the key properties of 1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-(triazol-1-yl)butan-1-one?
1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-(triazol-1-yl)butan-1-one has a molecular weight of 300.29 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-4-(triazol-1-yl)butan-1-one is sourced from PubChem (CID 58128770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).