1-(4-fluoro-3-methyl-1-phenoxybutyl)triazole

C13H16FN3O — CID 20502663

IUPAC1-(4-fluoro-3-methyl-1-phenoxybutyl)triazole
SMILESCC(CF)CC(Oc1ccccc1)n1ccnn1
InChIInChI=1S/C13H16FN3O/c1-11(10-14)9-13(17-8-7-15-16-17)18-12-5-3-2-4-6-12/h2-8,11,13H,9-10H2,1H3
InChIKeyOMAALQKXFAUQKL-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.85
Rot. Bonds6

About 1-(4-fluoro-3-methyl-1-phenoxybutyl)triazole

1-(4-fluoro-3-methyl-1-phenoxybutyl)triazole (PubChem CID 20502663) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 1-(4-fluoro-3-methyl-1-phenoxybutyl)triazole.

Molecular Properties

Compound Name1-(4-fluoro-3-methyl-1-phenoxybutyl)triazole
PubChem CID20502663
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name1-(4-fluoro-3-methyl-1-phenoxybutyl)triazole
SMILESCC(CF)CC(Oc1ccccc1)n1ccnn1
InChIInChI=1S/C13H16FN3O/c1-11(10-14)9-13(17-8-7-15-16-17)18-12-5-3-2-4-6-12/h2-8,11,13H,9-10H2,1H3
InChIKeyOMAALQKXFAUQKL-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
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-methyl-1-phenoxybutyl)triazole?
The IUPAC name of 1-(4-fluoro-3-methyl-1-phenoxybutyl)triazole (CID 20502663) is 1-(4-fluoro-3-methyl-1-phenoxybutyl)triazole.
What is the SMILES notation for 1-(4-fluoro-3-methyl-1-phenoxybutyl)triazole?
The canonical SMILES for 1-(4-fluoro-3-methyl-1-phenoxybutyl)triazole is CC(CF)CC(Oc1ccccc1)n1ccnn1.
What is the InChIKey of 1-(4-fluoro-3-methyl-1-phenoxybutyl)triazole?
The InChIKey is OMAALQKXFAUQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-11(10-14)9-13(17-8-7-15-16-17)18-12-5-3-2-4-6-12/h2-8,11,13H,9-10H2,1H3.
What are the key properties of 1-(4-fluoro-3-methyl-1-phenoxybutyl)triazole?
1-(4-fluoro-3-methyl-1-phenoxybutyl)triazole has a molecular weight of 249.29 g/mol, XLogP of 2.85, 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-methyl-1-phenoxybutyl)triazole is sourced from PubChem (CID 20502663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).