1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone

C11H10FN3O — CID 67954812

IUPAC1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone
SMILESCC(=O)c1c(-c2ccc(F)cc2)nnn1C
InChIInChI=1S/C11H10FN3O/c1-7(16)11-10(13-14-15(11)2)8-3-5-9(12)6-4-8/h3-6H,1-2H3
InChIKeyVJMRTFQXIYLGNC-UHFFFAOYSA-N
MW219.22 g/mol
LogP1.82
Rot. Bonds2

About 1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone

1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone (PubChem CID 67954812) has the molecular formula C11H10FN3O and a molecular weight of 219.22 g/mol. Its IUPAC name is 1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone
PubChem CID67954812
Molecular FormulaC11H10FN3O
Molecular Weight219.22 g/mol
Exact Mass219.08
IUPAC Name1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone
SMILESCC(=O)c1c(-c2ccc(F)cc2)nnn1C
InChIInChI=1S/C11H10FN3O/c1-7(16)11-10(13-14-15(11)2)8-3-5-9(12)6-4-8/h3-6H,1-2H3
InChIKeyVJMRTFQXIYLGNC-UHFFFAOYSA-N
XLogP1.82
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone?
The IUPAC name of 1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone (CID 67954812) is 1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone?
The canonical SMILES for 1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone is CC(=O)c1c(-c2ccc(F)cc2)nnn1C.
What is the InChIKey of 1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone?
The InChIKey is VJMRTFQXIYLGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O/c1-7(16)11-10(13-14-15(11)2)8-3-5-9(12)6-4-8/h3-6H,1-2H3.
What are the key properties of 1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone?
1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone has a molecular weight of 219.22 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone is sourced from PubChem (CID 67954812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).