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

C8H12FN3O — CID 175875276

IUPAC4-ethyl-3-[fluoro(oxetan-3-yl)methyl]-1,2,4-triazole
SMILESCCn1cnnc1C(F)C1COC1
InChIInChI=1S/C8H12FN3O/c1-2-12-5-10-11-8(12)7(9)6-3-13-4-6/h5-7H,2-4H2,1H3
InChIKeyGPBUIXDKZINWDD-UHFFFAOYSA-N
MW185.20 g/mol
LogP0.95
Rot. Bonds3

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

4-ethyl-3-[fluoro(oxetan-3-yl)methyl]-1,2,4-triazole (PubChem CID 175875276) has the molecular formula C8H12FN3O and a molecular weight of 185.20 g/mol. Its IUPAC name is 4-ethyl-3-[fluoro(oxetan-3-yl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-[fluoro(oxetan-3-yl)methyl]-1,2,4-triazole
PubChem CID175875276
Molecular FormulaC8H12FN3O
Molecular Weight185.20 g/mol
Exact Mass185.10
IUPAC Name4-ethyl-3-[fluoro(oxetan-3-yl)methyl]-1,2,4-triazole
SMILESCCn1cnnc1C(F)C1COC1
InChIInChI=1S/C8H12FN3O/c1-2-12-5-10-11-8(12)7(9)6-3-13-4-6/h5-7H,2-4H2,1H3
InChIKeyGPBUIXDKZINWDD-UHFFFAOYSA-N
XLogP0.95
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[fluoro(oxetan-3-yl)methyl]-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-[fluoro(oxetan-3-yl)methyl]-1,2,4-triazole (CID 175875276) is 4-ethyl-3-[fluoro(oxetan-3-yl)methyl]-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-[fluoro(oxetan-3-yl)methyl]-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-[fluoro(oxetan-3-yl)methyl]-1,2,4-triazole is CCn1cnnc1C(F)C1COC1.
What is the InChIKey of 4-ethyl-3-[fluoro(oxetan-3-yl)methyl]-1,2,4-triazole?
The InChIKey is GPBUIXDKZINWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN3O/c1-2-12-5-10-11-8(12)7(9)6-3-13-4-6/h5-7H,2-4H2,1H3.
What are the key properties of 4-ethyl-3-[fluoro(oxetan-3-yl)methyl]-1,2,4-triazole?
4-ethyl-3-[fluoro(oxetan-3-yl)methyl]-1,2,4-triazole has a molecular weight of 185.20 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[fluoro(oxetan-3-yl)methyl]-1,2,4-triazole is sourced from PubChem (CID 175875276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).