1-[3-(3-fluoropropyl)triazol-4-yl]ethanone

C7H10FN3O — CID 84654029

IUPAC1-[3-(3-fluoropropyl)triazol-4-yl]ethanone
SMILESCC(=O)c1cnnn1CCCF
InChIInChI=1S/C7H10FN3O/c1-6(12)7-5-9-10-11(7)4-2-3-8/h5H,2-4H2,1H3
InChIKeyXSONUDVLHFNCKR-UHFFFAOYSA-N
MW171.17 g/mol
LogP0.84
Rot. Bonds4

About 1-[3-(3-fluoropropyl)triazol-4-yl]ethanone

1-[3-(3-fluoropropyl)triazol-4-yl]ethanone (PubChem CID 84654029) has the molecular formula C7H10FN3O and a molecular weight of 171.17 g/mol. Its IUPAC name is 1-[3-(3-fluoropropyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-(3-fluoropropyl)triazol-4-yl]ethanone
PubChem CID84654029
Molecular FormulaC7H10FN3O
Molecular Weight171.17 g/mol
Exact Mass171.08
IUPAC Name1-[3-(3-fluoropropyl)triazol-4-yl]ethanone
SMILESCC(=O)c1cnnn1CCCF
InChIInChI=1S/C7H10FN3O/c1-6(12)7-5-9-10-11(7)4-2-3-8/h5H,2-4H2,1H3
InChIKeyXSONUDVLHFNCKR-UHFFFAOYSA-N
XLogP0.84
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.17
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluoropropyl)triazol-4-yl]ethanone?
The IUPAC name of 1-[3-(3-fluoropropyl)triazol-4-yl]ethanone (CID 84654029) is 1-[3-(3-fluoropropyl)triazol-4-yl]ethanone.
What is the SMILES notation for 1-[3-(3-fluoropropyl)triazol-4-yl]ethanone?
The canonical SMILES for 1-[3-(3-fluoropropyl)triazol-4-yl]ethanone is CC(=O)c1cnnn1CCCF.
What is the InChIKey of 1-[3-(3-fluoropropyl)triazol-4-yl]ethanone?
The InChIKey is XSONUDVLHFNCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FN3O/c1-6(12)7-5-9-10-11(7)4-2-3-8/h5H,2-4H2,1H3.
What are the key properties of 1-[3-(3-fluoropropyl)triazol-4-yl]ethanone?
1-[3-(3-fluoropropyl)triazol-4-yl]ethanone has a molecular weight of 171.17 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluoropropyl)triazol-4-yl]ethanone is sourced from PubChem (CID 84654029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).