1-[3-(2-fluoroethyl)triazol-4-yl]propan-2-one

C7H10FN3O — CID 84654022

IUPAC1-[3-(2-fluoroethyl)triazol-4-yl]propan-2-one
SMILESCC(=O)Cc1cnnn1CCF
InChIInChI=1S/C7H10FN3O/c1-6(12)4-7-5-9-10-11(7)3-2-8/h5H,2-4H2,1H3
InChIKeyQRVSQEVIBDEVNA-UHFFFAOYSA-N
MW171.17 g/mol
LogP0.38
Rot. Bonds4

About 1-[3-(2-fluoroethyl)triazol-4-yl]propan-2-one

1-[3-(2-fluoroethyl)triazol-4-yl]propan-2-one (PubChem CID 84654022) has the molecular formula C7H10FN3O and a molecular weight of 171.17 g/mol. Its IUPAC name is 1-[3-(2-fluoroethyl)triazol-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-(2-fluoroethyl)triazol-4-yl]propan-2-one
PubChem CID84654022
Molecular FormulaC7H10FN3O
Molecular Weight171.17 g/mol
Exact Mass171.08
IUPAC Name1-[3-(2-fluoroethyl)triazol-4-yl]propan-2-one
SMILESCC(=O)Cc1cnnn1CCF
InChIInChI=1S/C7H10FN3O/c1-6(12)4-7-5-9-10-11(7)3-2-8/h5H,2-4H2,1H3
InChIKeyQRVSQEVIBDEVNA-UHFFFAOYSA-N
XLogP0.38
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 ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoroethyl)triazol-4-yl]propan-2-one?
The IUPAC name of 1-[3-(2-fluoroethyl)triazol-4-yl]propan-2-one (CID 84654022) is 1-[3-(2-fluoroethyl)triazol-4-yl]propan-2-one.
What is the SMILES notation for 1-[3-(2-fluoroethyl)triazol-4-yl]propan-2-one?
The canonical SMILES for 1-[3-(2-fluoroethyl)triazol-4-yl]propan-2-one is CC(=O)Cc1cnnn1CCF.
What is the InChIKey of 1-[3-(2-fluoroethyl)triazol-4-yl]propan-2-one?
The InChIKey is QRVSQEVIBDEVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FN3O/c1-6(12)4-7-5-9-10-11(7)3-2-8/h5H,2-4H2,1H3.
What are the key properties of 1-[3-(2-fluoroethyl)triazol-4-yl]propan-2-one?
1-[3-(2-fluoroethyl)triazol-4-yl]propan-2-one has a molecular weight of 171.17 g/mol, XLogP of 0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoroethyl)triazol-4-yl]propan-2-one is sourced from PubChem (CID 84654022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).