4-(difluoromethyl)-3-(oxetan-3-ylmethyl)-1,2,4-triazole

C7H9F2N3O — CID 175875312

IUPAC4-(difluoromethyl)-3-(oxetan-3-ylmethyl)-1,2,4-triazole
SMILESFC(F)n1cnnc1CC1COC1
InChIInChI=1S/C7H9F2N3O/c8-7(9)12-4-10-11-6(12)1-5-2-13-3-5/h4-5,7H,1-3H2
InChIKeyVPJFJAIQDGTYOV-UHFFFAOYSA-N
MW189.16 g/mol
LogP0.86
Rot. Bonds3

About 4-(difluoromethyl)-3-(oxetan-3-ylmethyl)-1,2,4-triazole

4-(difluoromethyl)-3-(oxetan-3-ylmethyl)-1,2,4-triazole (PubChem CID 175875312) has the molecular formula C7H9F2N3O and a molecular weight of 189.16 g/mol. Its IUPAC name is 4-(difluoromethyl)-3-(oxetan-3-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(difluoromethyl)-3-(oxetan-3-ylmethyl)-1,2,4-triazole
PubChem CID175875312
Molecular FormulaC7H9F2N3O
Molecular Weight189.16 g/mol
Exact Mass189.07
IUPAC Name4-(difluoromethyl)-3-(oxetan-3-ylmethyl)-1,2,4-triazole
SMILESFC(F)n1cnnc1CC1COC1
InChIInChI=1S/C7H9F2N3O/c8-7(9)12-4-10-11-6(12)1-5-2-13-3-5/h4-5,7H,1-3H2
InChIKeyVPJFJAIQDGTYOV-UHFFFAOYSA-N
XLogP0.86
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.16
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(R)-fluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole
CID 175875223
3-[Fluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole
CID 175875234
4-cyclohexyl-3-[(R)-fluoro(oxetan-3-yl)methyl]-1,2,4-triazole
CID 175875242
4-cyclopropyl-3-[(S)-fluoro(oxetan-3-yl)methyl]-1,2,4-triazole
CID 175875246
4-cyclopropyl-3-[(R)-fluoro(oxetan-3-yl)methyl]-1,2,4-triazole
CID 175875267
4-Ethyl-3-[fluoro(oxetan-3-yl)methyl]-1,2,4-triazole
CID 175875276
3-[Difluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole
CID 175875277
3-[(S)-fluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole
CID 175875343
4-cyclohexyl-3-[(S)-fluoro(oxetan-3-yl)methyl]-1,2,4-triazole
CID 175875380
4-Methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazole
CID 103213668
3-[2-(2,2-Difluoroethoxy)ethyl]-4-methyl-1,2,4-triazole
CID 103213669
4-Methyl-3-(oxetan-3-ylmethyl)-1,2,4-triazole
CID 150112732

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-3-(oxetan-3-ylmethyl)-1,2,4-triazole?
The IUPAC name of 4-(difluoromethyl)-3-(oxetan-3-ylmethyl)-1,2,4-triazole (CID 175875312) is 4-(difluoromethyl)-3-(oxetan-3-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 4-(difluoromethyl)-3-(oxetan-3-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 4-(difluoromethyl)-3-(oxetan-3-ylmethyl)-1,2,4-triazole is FC(F)n1cnnc1CC1COC1.
What is the InChIKey of 4-(difluoromethyl)-3-(oxetan-3-ylmethyl)-1,2,4-triazole?
The InChIKey is VPJFJAIQDGTYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O/c8-7(9)12-4-10-11-6(12)1-5-2-13-3-5/h4-5,7H,1-3H2.
What are the key properties of 4-(difluoromethyl)-3-(oxetan-3-ylmethyl)-1,2,4-triazole?
4-(difluoromethyl)-3-(oxetan-3-ylmethyl)-1,2,4-triazole has a molecular weight of 189.16 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-3-(oxetan-3-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 175875312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).