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

C7H11N3O — CID 70539233

IUPAC5-(1H-1,2,4-triazol-5-yl)pentan-2-one
SMILESCC(=O)CCCc1ncn[nH]1
InChIInChI=1S/C7H11N3O/c1-6(11)3-2-4-7-8-5-9-10-7/h5H,2-4H2,1H3,(H,8,9,10)
InChIKeyYHWCALFEMRNLTA-UHFFFAOYSA-N
MW153.19 g/mol
LogP0.72
Rot. Bonds4

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

5-(1H-1,2,4-triazol-5-yl)pentan-2-one (PubChem CID 70539233) has the molecular formula C7H11N3O and a molecular weight of 153.19 g/mol. Its IUPAC name is 5-(1H-1,2,4-triazol-5-yl)pentan-2-one.

Molecular Properties

Compound Name5-(1H-1,2,4-triazol-5-yl)pentan-2-one
PubChem CID70539233
Molecular FormulaC7H11N3O
Molecular Weight153.19 g/mol
Exact Mass153.09
IUPAC Name5-(1H-1,2,4-triazol-5-yl)pentan-2-one
SMILESCC(=O)CCCc1ncn[nH]1
InChIInChI=1S/C7H11N3O/c1-6(11)3-2-4-7-8-5-9-10-7/h5H,2-4H2,1H3,(H,8,9,10)
InChIKeyYHWCALFEMRNLTA-UHFFFAOYSA-N
XLogP0.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.19
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4H-1,2,4-triazol-3-yl)propan-1-one
CID 54050369
3-cyclobutanecarbonyl-4H-1,2,4-triazole
CID 116489834
5-butyl-1H-1,2,4-triazole
CID 558187
4-fluoro-3,3-dimethyl-1-(1H-1,2,4-triazol-5-yl)butan-2-one
CID 70553244
5,5,5-trifluoro-1-(1H-1,2,4-triazol-5-yl)pentan-1-one
CID 115515908
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
5-(1H-1,2,4-triazol-5-yl)pentanal
CID 23284937
6-(1H-1,2,4-triazol-5-yl)hexanal
CID 23285079
2-methyl-1-(1H-1,2,4-triazol-5-yl)butan-1-one
CID 53760198
2,2,6-trimethyl-4-(1H-1,2,4-triazol-5-yl)heptan-3-one
CID 53808239

Frequently Asked Questions

What is the IUPAC name of 5-(1H-1,2,4-triazol-5-yl)pentan-2-one?
The IUPAC name of 5-(1H-1,2,4-triazol-5-yl)pentan-2-one (CID 70539233) is 5-(1H-1,2,4-triazol-5-yl)pentan-2-one.
What is the SMILES notation for 5-(1H-1,2,4-triazol-5-yl)pentan-2-one?
The canonical SMILES for 5-(1H-1,2,4-triazol-5-yl)pentan-2-one is CC(=O)CCCc1ncn[nH]1.
What is the InChIKey of 5-(1H-1,2,4-triazol-5-yl)pentan-2-one?
The InChIKey is YHWCALFEMRNLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O/c1-6(11)3-2-4-7-8-5-9-10-7/h5H,2-4H2,1H3,(H,8,9,10).
What are the key properties of 5-(1H-1,2,4-triazol-5-yl)pentan-2-one?
5-(1H-1,2,4-triazol-5-yl)pentan-2-one has a molecular weight of 153.19 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-1,2,4-triazol-5-yl)pentan-2-one is sourced from PubChem (CID 70539233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).