2-(2-fluorophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol

C13H16FN3O — CID 107046365

IUPAC2-(2-fluorophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol
SMILESCCC(O)(Cc1cn(C)nn1)c1ccccc1F
InChIInChI=1S/C13H16FN3O/c1-3-13(18,8-10-9-17(2)16-15-10)11-6-4-5-7-12(11)14/h4-7,9,18H,3,8H2,1-2H3
InChIKeyAFKPYEQHZHQIGT-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.79
Rot. Bonds4

About 2-(2-fluorophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol

2-(2-fluorophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol (PubChem CID 107046365) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol.

Molecular Properties

Compound Name2-(2-fluorophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol
PubChem CID107046365
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name2-(2-fluorophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol
SMILESCCC(O)(Cc1cn(C)nn1)c1ccccc1F
InChIInChI=1S/C13H16FN3O/c1-3-13(18,8-10-9-17(2)16-15-10)11-6-4-5-7-12(11)14/h4-7,9,18H,3,8H2,1-2H3
InChIKeyAFKPYEQHZHQIGT-UHFFFAOYSA-N
XLogP1.79
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol?
The IUPAC name of 2-(2-fluorophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol (CID 107046365) is 2-(2-fluorophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol.
What is the SMILES notation for 2-(2-fluorophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol?
The canonical SMILES for 2-(2-fluorophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol is CCC(O)(Cc1cn(C)nn1)c1ccccc1F.
What is the InChIKey of 2-(2-fluorophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol?
The InChIKey is AFKPYEQHZHQIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-3-13(18,8-10-9-17(2)16-15-10)11-6-4-5-7-12(11)14/h4-7,9,18H,3,8H2,1-2H3.
What are the key properties of 2-(2-fluorophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol?
2-(2-fluorophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol has a molecular weight of 249.29 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-1-(1-methyltriazol-4-yl)butan-2-ol is sourced from PubChem (CID 107046365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).