3-[fluoro-(3-phenyloxetan-3-yl)methyl]-4-methyl-1,2,4-triazole

C13H14FN3O — CID 151398973

IUPAC3-[fluoro-(3-phenyloxetan-3-yl)methyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C(F)C1(c2ccccc2)COC1
InChIInChI=1S/C13H14FN3O/c1-17-9-15-16-12(17)11(14)13(7-18-8-13)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKeyOWBNAXZMIVRUGM-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.79
Rot. Bonds3

About 3-[fluoro-(3-phenyloxetan-3-yl)methyl]-4-methyl-1,2,4-triazole

3-[fluoro-(3-phenyloxetan-3-yl)methyl]-4-methyl-1,2,4-triazole (PubChem CID 151398973) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 3-[fluoro-(3-phenyloxetan-3-yl)methyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[fluoro-(3-phenyloxetan-3-yl)methyl]-4-methyl-1,2,4-triazole
PubChem CID151398973
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name3-[fluoro-(3-phenyloxetan-3-yl)methyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C(F)C1(c2ccccc2)COC1
InChIInChI=1S/C13H14FN3O/c1-17-9-15-16-12(17)11(14)13(7-18-8-13)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKeyOWBNAXZMIVRUGM-UHFFFAOYSA-N
XLogP1.79
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[fluoro-(3-phenyloxetan-3-yl)methyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[fluoro-(3-phenyloxetan-3-yl)methyl]-4-methyl-1,2,4-triazole (CID 151398973) is 3-[fluoro-(3-phenyloxetan-3-yl)methyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[fluoro-(3-phenyloxetan-3-yl)methyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[fluoro-(3-phenyloxetan-3-yl)methyl]-4-methyl-1,2,4-triazole is Cn1cnnc1C(F)C1(c2ccccc2)COC1.
What is the InChIKey of 3-[fluoro-(3-phenyloxetan-3-yl)methyl]-4-methyl-1,2,4-triazole?
The InChIKey is OWBNAXZMIVRUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-17-9-15-16-12(17)11(14)13(7-18-8-13)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3.
What are the key properties of 3-[fluoro-(3-phenyloxetan-3-yl)methyl]-4-methyl-1,2,4-triazole?
3-[fluoro-(3-phenyloxetan-3-yl)methyl]-4-methyl-1,2,4-triazole has a molecular weight of 247.27 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[fluoro-(3-phenyloxetan-3-yl)methyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 151398973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).