4-(1H-1,2,4-triazol-5-yl)butan-2-one

C6H9N3O — CID 59733413

IUPAC4-(1H-1,2,4-triazol-5-yl)butan-2-one
SMILESCC(=O)CCc1ncn[nH]1
InChIInChI=1S/C6H9N3O/c1-5(10)2-3-6-7-4-8-9-6/h4H,2-3H2,1H3,(H,7,8,9)
InChIKeyIMLQBCIVCSQGLH-UHFFFAOYSA-N
MW139.16 g/mol
LogP0.33
Rot. Bonds3

About 4-(1H-1,2,4-triazol-5-yl)butan-2-one

4-(1H-1,2,4-triazol-5-yl)butan-2-one (PubChem CID 59733413) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is 4-(1H-1,2,4-triazol-5-yl)butan-2-one.

Molecular Properties

Compound Name4-(1H-1,2,4-triazol-5-yl)butan-2-one
PubChem CID59733413
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name4-(1H-1,2,4-triazol-5-yl)butan-2-one
SMILESCC(=O)CCc1ncn[nH]1
InChIInChI=1S/C6H9N3O/c1-5(10)2-3-6-7-4-8-9-6/h4H,2-3H2,1H3,(H,7,8,9)
InChIKeyIMLQBCIVCSQGLH-UHFFFAOYSA-N
XLogP0.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
5-butyl-1H-1,2,4-triazole
CID 558187
4-fluoro-3-(fluoromethyl)-3-methyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one
CID 70441543
4-fluoro-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one
CID 70553244
4,4,4-trifluoro-1-(1H-1,2,4-triazol-5-yl)butan-1-one
CID 65362584
5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-one
CID 115515908
1,1,1-trifluoro-3-(1H-1,2,4-triazol-3-yl)propan-2-one
CID 165837670
1-(1H-1,2,4-triazol-5-yl)hexan-2-one
CID 20136533
3-methyl-1-(1H-1,2,4-triazol-5-yl)butan-1-one
CID 21481194
5-pentyl-1H-1,2,4-triazole
CID 23284918

Frequently Asked Questions

What is the IUPAC name of 4-(1H-1,2,4-triazol-5-yl)butan-2-one?
The IUPAC name of 4-(1H-1,2,4-triazol-5-yl)butan-2-one (CID 59733413) is 4-(1H-1,2,4-triazol-5-yl)butan-2-one.
What is the SMILES notation for 4-(1H-1,2,4-triazol-5-yl)butan-2-one?
The canonical SMILES for 4-(1H-1,2,4-triazol-5-yl)butan-2-one is CC(=O)CCc1ncn[nH]1.
What is the InChIKey of 4-(1H-1,2,4-triazol-5-yl)butan-2-one?
The InChIKey is IMLQBCIVCSQGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O/c1-5(10)2-3-6-7-4-8-9-6/h4H,2-3H2,1H3,(H,7,8,9).
What are the key properties of 4-(1H-1,2,4-triazol-5-yl)butan-2-one?
4-(1H-1,2,4-triazol-5-yl)butan-2-one has a molecular weight of 139.16 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-1,2,4-triazol-5-yl)butan-2-one is sourced from PubChem (CID 59733413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).