1-(4-fluoro-3-methylbutyl)-4-phenoxytriazole

C13H16FN3O — CID 54049442

IUPAC1-(4-fluoro-3-methylbutyl)-4-phenoxytriazole
SMILESCC(CF)CCn1cc(Oc2ccccc2)nn1
InChIInChI=1S/C13H16FN3O/c1-11(9-14)7-8-17-10-13(15-16-17)18-12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3
InChIKeyLRVYJXSSMNJVFI-UHFFFAOYSA-N
MW249.29 g/mol
LogP3.07
Rot. Bonds6

About 1-(4-fluoro-3-methylbutyl)-4-phenoxytriazole

1-(4-fluoro-3-methylbutyl)-4-phenoxytriazole (PubChem CID 54049442) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylbutyl)-4-phenoxytriazole.

Molecular Properties

Compound Name1-(4-fluoro-3-methylbutyl)-4-phenoxytriazole
PubChem CID54049442
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name1-(4-fluoro-3-methylbutyl)-4-phenoxytriazole
SMILESCC(CF)CCn1cc(Oc2ccccc2)nn1
InChIInChI=1S/C13H16FN3O/c1-11(9-14)7-8-17-10-13(15-16-17)18-12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3
InChIKeyLRVYJXSSMNJVFI-UHFFFAOYSA-N
XLogP3.07
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylbutyl)-4-phenoxytriazole?
The IUPAC name of 1-(4-fluoro-3-methylbutyl)-4-phenoxytriazole (CID 54049442) is 1-(4-fluoro-3-methylbutyl)-4-phenoxytriazole.
What is the SMILES notation for 1-(4-fluoro-3-methylbutyl)-4-phenoxytriazole?
The canonical SMILES for 1-(4-fluoro-3-methylbutyl)-4-phenoxytriazole is CC(CF)CCn1cc(Oc2ccccc2)nn1.
What is the InChIKey of 1-(4-fluoro-3-methylbutyl)-4-phenoxytriazole?
The InChIKey is LRVYJXSSMNJVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-11(9-14)7-8-17-10-13(15-16-17)18-12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3.
What are the key properties of 1-(4-fluoro-3-methylbutyl)-4-phenoxytriazole?
1-(4-fluoro-3-methylbutyl)-4-phenoxytriazole has a molecular weight of 249.29 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylbutyl)-4-phenoxytriazole is sourced from PubChem (CID 54049442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).