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

C7H10FN3O — CID 175875343

IUPAC3-[(S)-fluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1[C@@H](F)C1COC1
InChIInChI=1S/C7H10FN3O/c1-11-4-9-10-7(11)6(8)5-2-12-3-5/h4-6H,2-3H2,1H3/t6-/m0/s1
InChIKeyFBJVLIVSQFSECS-LURJTMIESA-N
MW171.18 g/mol
LogP0.47
Rot. Bonds2

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

3-[(S)-fluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole (PubChem CID 175875343) has the molecular formula C7H10FN3O and a molecular weight of 171.18 g/mol. Its IUPAC name is 3-[(S)-fluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(S)-fluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole
PubChem CID175875343
Molecular FormulaC7H10FN3O
Molecular Weight171.18 g/mol
Exact Mass171.08
IUPAC Name3-[(S)-fluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1[C@@H](F)C1COC1
InChIInChI=1S/C7H10FN3O/c1-11-4-9-10-7(11)6(8)5-2-12-3-5/h4-6H,2-3H2,1H3/t6-/m0/s1
InChIKeyFBJVLIVSQFSECS-LURJTMIESA-N
XLogP0.47
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.18
LogP ≤ 50.47
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
4-(Difluoromethyl)-3-(oxetan-3-ylmethyl)-1,2,4-triazole
CID 175875312
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
3-(4-Methyl-4H-1,2,4-triazol-3-yl)propan-1-ol
CID 20026678

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-fluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(S)-fluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole (CID 175875343) is 3-[(S)-fluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(S)-fluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(S)-fluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole is Cn1cnnc1[C@@H](F)C1COC1.
What is the InChIKey of 3-[(S)-fluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole?
The InChIKey is FBJVLIVSQFSECS-LURJTMIESA-N. The full InChI is InChI=1S/C7H10FN3O/c1-11-4-9-10-7(11)6(8)5-2-12-3-5/h4-6H,2-3H2,1H3/t6-/m0/s1.
What are the key properties of 3-[(S)-fluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole?
3-[(S)-fluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole has a molecular weight of 171.18 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-fluoro(oxetan-3-yl)methyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 175875343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).