4-(1,2,4-triazol-1-yl)butan-2-one

C6H9N3O — CID 3825696

IUPAC4-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(=O)CCn1cncn1
InChIInChI=1S/C6H9N3O/c1-6(10)2-3-9-5-7-4-8-9/h4-5H,2-3H2,1H3
InChIKeyYEOXPHBIXHBTOZ-UHFFFAOYSA-N
MW139.16 g/mol
LogP0.26
Rot. Bonds3

About 4-(1,2,4-triazol-1-yl)butan-2-one

4-(1,2,4-triazol-1-yl)butan-2-one (PubChem CID 3825696) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is 4-(1,2,4-triazol-1-yl)butan-2-one.

Molecular Properties

Compound Name4-(1,2,4-triazol-1-yl)butan-2-one
PubChem CID3825696
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name4-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(=O)CCn1cncn1
InChIInChI=1S/C6H9N3O/c1-6(10)2-3-9-5-7-4-8-9/h4-5H,2-3H2,1H3
InChIKeyYEOXPHBIXHBTOZ-UHFFFAOYSA-N
XLogP0.26
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-triazol-1-yl)butan-2-one?
The IUPAC name of 4-(1,2,4-triazol-1-yl)butan-2-one (CID 3825696) is 4-(1,2,4-triazol-1-yl)butan-2-one.
What is the SMILES notation for 4-(1,2,4-triazol-1-yl)butan-2-one?
The canonical SMILES for 4-(1,2,4-triazol-1-yl)butan-2-one is CC(=O)CCn1cncn1.
What is the InChIKey of 4-(1,2,4-triazol-1-yl)butan-2-one?
The InChIKey is YEOXPHBIXHBTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O/c1-6(10)2-3-9-5-7-4-8-9/h4-5H,2-3H2,1H3.
What are the key properties of 4-(1,2,4-triazol-1-yl)butan-2-one?
4-(1,2,4-triazol-1-yl)butan-2-one has a molecular weight of 139.16 g/mol, XLogP of 0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-triazol-1-yl)butan-2-one is sourced from PubChem (CID 3825696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).