1-(triazol-1-yl)butan-1-one

C6H9N3O — CID 21059041

IUPAC1-(triazol-1-yl)butan-1-one
SMILESCCCC(=O)n1ccnn1
InChIInChI=1S/C6H9N3O/c1-2-3-6(10)9-5-4-7-8-9/h4-5H,2-3H2,1H3
InChIKeyLQDXSDZNMBNNKP-UHFFFAOYSA-N
MW139.16 g/mol
LogP0.72
Rot. Bonds2

About 1-(triazol-1-yl)butan-1-one

1-(triazol-1-yl)butan-1-one (PubChem CID 21059041) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is 1-(triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(triazol-1-yl)butan-1-one
PubChem CID21059041
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name1-(triazol-1-yl)butan-1-one
SMILESCCCC(=O)n1ccnn1
InChIInChI=1S/C6H9N3O/c1-2-3-6(10)9-5-4-7-8-9/h4-5H,2-3H2,1H3
InChIKeyLQDXSDZNMBNNKP-UHFFFAOYSA-N
XLogP0.72
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(triazol-1-yl)butan-1-one?
The IUPAC name of 1-(triazol-1-yl)butan-1-one (CID 21059041) is 1-(triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-(triazol-1-yl)butan-1-one?
The canonical SMILES for 1-(triazol-1-yl)butan-1-one is CCCC(=O)n1ccnn1.
What is the InChIKey of 1-(triazol-1-yl)butan-1-one?
The InChIKey is LQDXSDZNMBNNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O/c1-2-3-6(10)9-5-4-7-8-9/h4-5H,2-3H2,1H3.
What are the key properties of 1-(triazol-1-yl)butan-1-one?
1-(triazol-1-yl)butan-1-one has a molecular weight of 139.16 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(triazol-1-yl)butan-1-one is sourced from PubChem (CID 21059041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).