1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-one

C6H5N3O — CID 65362697

IUPAC1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-one
SMILESC#CCC(=O)c1ncn[nH]1
InChIInChI=1S/C6H5N3O/c1-2-3-5(10)6-7-4-8-9-6/h1,4H,3H2,(H,7,8,9)
InChIKeyCLAZDUKSVFYJGY-UHFFFAOYSA-N
MW135.13 g/mol
LogP0.01
Rot. Bonds2

About 1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-one

1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-one (PubChem CID 65362697) has the molecular formula C6H5N3O and a molecular weight of 135.13 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-one.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-one
PubChem CID65362697
Molecular FormulaC6H5N3O
Molecular Weight135.13 g/mol
Exact Mass135.04
IUPAC Name1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-one
SMILESC#CCC(=O)c1ncn[nH]1
InChIInChI=1S/C6H5N3O/c1-2-3-5(10)6-7-4-8-9-6/h1,4H,3H2,(H,7,8,9)
InChIKeyCLAZDUKSVFYJGY-UHFFFAOYSA-N
XLogP0.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.13
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-1,2,4-triazol-3-yl)ethan-1-one
CID 14978342
1-(4H-1,2,4-triazol-3-yl)propan-1-one
CID 54050369
3-cyclopropanecarbonyl-4H-1,2,4-triazole
CID 65362868
2,2-difluoro-1-(1H-1,2,4-triazol-3-yl)ethan-1-one
CID 131296544
2,2,2-Trifluoro-1-(1h-1,2,4-triazol-3-yl)ethan-1-one
CID 62065047
4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-one
CID 65362584
3-methyl-1-(1H-1,2,4-triazol-5-yl)butan-1-one
CID 21481194
2-methyl-1-(1H-1,2,4-triazol-5-yl)butan-1-one
CID 53760198
1-(1H-1,2,4-triazol-3-yl)propan-2-one
CID 54332799
2-oxo-2-(1H-1,2,4-triazol-5-yl)acetaldehyde
CID 56999805
1-(1H-1,2,4-triazol-5-yl)butan-1-one
CID 65362640
2-methyl-1-(1H-1,2,4-triazol-5-yl)propan-1-one
CID 65362810

Frequently Asked Questions

What is the IUPAC name of 1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-one?
The IUPAC name of 1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-one (CID 65362697) is 1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-one.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-one?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-one is C#CCC(=O)c1ncn[nH]1.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-one?
The InChIKey is CLAZDUKSVFYJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O/c1-2-3-5(10)6-7-4-8-9-6/h1,4H,3H2,(H,7,8,9).
What are the key properties of 1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-one?
1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-one has a molecular weight of 135.13 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-one is sourced from PubChem (CID 65362697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).