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

C5H7N3O — CID 54050369

IUPAC1-(1H-1,2,4-triazol-5-yl)propan-1-one
SMILESCCC(=O)c1ncn[nH]1
InChIInChI=1S/C5H7N3O/c1-2-4(9)5-6-3-7-8-5/h3H,2H2,1H3,(H,6,7,8)
InChIKeyLRRQOKCTIMDAOG-UHFFFAOYSA-N
MW125.13 g/mol
LogP0.40
Rot. Bonds2

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

1-(1H-1,2,4-triazol-5-yl)propan-1-one (PubChem CID 54050369) has the molecular formula C5H7N3O and a molecular weight of 125.13 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-yl)propan-1-one
PubChem CID54050369
Molecular FormulaC5H7N3O
Molecular Weight125.13 g/mol
Exact Mass125.06
IUPAC Name1-(1H-1,2,4-triazol-5-yl)propan-1-one
SMILESCCC(=O)c1ncn[nH]1
InChIInChI=1S/C5H7N3O/c1-2-4(9)5-6-3-7-8-5/h3H,2H2,1H3,(H,6,7,8)
InChIKeyLRRQOKCTIMDAOG-UHFFFAOYSA-N
XLogP0.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.40
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-(1-Methyl-1H-1,2,4-triazol-5-yl)ethanone
CID 13568517
1-(1-Methyl-1H-1,2,4-triazol-5-yl)propan-1-one
CID 14978328
1-(1-methyl-1H-1,2,4-triazol-3-yl)ethan-1-one
CID 14978352
3-cyclopropanecarbonyl-4H-1,2,4-triazole
CID 65362868
3-cyclobutanecarbonyl-4H-1,2,4-triazole
CID 116489834
1-(3-acetyl-1H-1,2,4-triazol-5-yl)ethanone
CID 638658
1-(4-methyl-4H-1,2,4-triazol-3-yl)ethan-1-one
CID 14978354
2,2-difluoro-1-(1H-1,2,4-triazol-3-yl)ethan-1-one
CID 131296544
1-(1-Fluoro-1,2,4-triazol-3-yl)ethanone
CID 143095266
1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propan-1-one
CID 171521925
(2,2-difluorocyclopropyl)-(1H-1,2,4-triazol-5-yl)methanone
CID 176188752

Frequently Asked Questions

What is the IUPAC name of 1-(1H-1,2,4-triazol-5-yl)propan-1-one?
The IUPAC name of 1-(1H-1,2,4-triazol-5-yl)propan-1-one (CID 54050369) is 1-(1H-1,2,4-triazol-5-yl)propan-1-one.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-yl)propan-1-one?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-yl)propan-1-one is CCC(=O)c1ncn[nH]1.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-yl)propan-1-one?
The InChIKey is LRRQOKCTIMDAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O/c1-2-4(9)5-6-3-7-8-5/h3H,2H2,1H3,(H,6,7,8).
What are the key properties of 1-(1H-1,2,4-triazol-5-yl)propan-1-one?
1-(1H-1,2,4-triazol-5-yl)propan-1-one has a molecular weight of 125.13 g/mol, XLogP of 0.40, 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)propan-1-one is sourced from PubChem (CID 54050369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).