1-(5-thiophen-3-yl-1,2-oxazol-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one

C13H12N4O2S — CID 58128763

IUPAC1-(5-thiophen-3-yl-1,2-oxazol-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)c1cc(-c2ccsc2)on1
InChIInChI=1S/C13H12N4O2S/c18-12(2-1-4-17-9-14-8-15-17)11-6-13(19-16-11)10-3-5-20-7-10/h3,5-9H,1-2,4H2
InChIKeyVHZOPBZGQLVUAQ-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.66
Rot. Bonds6

About 1-(5-thiophen-3-yl-1,2-oxazol-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one

1-(5-thiophen-3-yl-1,2-oxazol-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 58128763) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 1-(5-thiophen-3-yl-1,2-oxazol-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(5-thiophen-3-yl-1,2-oxazol-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID58128763
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name1-(5-thiophen-3-yl-1,2-oxazol-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)c1cc(-c2ccsc2)on1
InChIInChI=1S/C13H12N4O2S/c18-12(2-1-4-17-9-14-8-15-17)11-6-13(19-16-11)10-3-5-20-7-10/h3,5-9H,1-2,4H2
InChIKeyVHZOPBZGQLVUAQ-UHFFFAOYSA-N
XLogP2.66
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-thiophen-3-yl-1,2-oxazol-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-(5-thiophen-3-yl-1,2-oxazol-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one (CID 58128763) is 1-(5-thiophen-3-yl-1,2-oxazol-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-(5-thiophen-3-yl-1,2-oxazol-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-(5-thiophen-3-yl-1,2-oxazol-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one is O=C(CCCn1cncn1)c1cc(-c2ccsc2)on1.
What is the InChIKey of 1-(5-thiophen-3-yl-1,2-oxazol-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is VHZOPBZGQLVUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c18-12(2-1-4-17-9-14-8-15-17)11-6-13(19-16-11)10-3-5-20-7-10/h3,5-9H,1-2,4H2.
What are the key properties of 1-(5-thiophen-3-yl-1,2-oxazol-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
1-(5-thiophen-3-yl-1,2-oxazol-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 288.33 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-thiophen-3-yl-1,2-oxazol-3-yl)-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 58128763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).