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

C7H10FN3O — CID 175875307

IUPAC3-[(S)-fluoro-[(2S)-oxetan-2-yl]methyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1[C@H](F)[C@@H]1CCO1
InChIInChI=1S/C7H10FN3O/c1-11-4-9-10-7(11)6(8)5-2-3-12-5/h4-6H,2-3H2,1H3/t5-,6+/m0/s1
InChIKeyGKKLODQWABKOQG-NTSWFWBYSA-N
MW171.17 g/mol
LogP0.61
Rot. Bonds2

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

3-[(S)-fluoro-[(2S)-oxetan-2-yl]methyl]-4-methyl-1,2,4-triazole (PubChem CID 175875307) has the molecular formula C7H10FN3O and a molecular weight of 171.17 g/mol. Its IUPAC name is 3-[(S)-fluoro-[(2S)-oxetan-2-yl]methyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(S)-fluoro-[(2S)-oxetan-2-yl]methyl]-4-methyl-1,2,4-triazole
PubChem CID175875307
Molecular FormulaC7H10FN3O
Molecular Weight171.17 g/mol
Exact Mass171.08
IUPAC Name3-[(S)-fluoro-[(2S)-oxetan-2-yl]methyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1[C@H](F)[C@@H]1CCO1
InChIInChI=1S/C7H10FN3O/c1-11-4-9-10-7(11)6(8)5-2-3-12-5/h4-6H,2-3H2,1H3/t5-,6+/m0/s1
InChIKeyGKKLODQWABKOQG-NTSWFWBYSA-N
XLogP0.61
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.17
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(R)-fluoro-[(2S)-oxetan-2-yl]methyl]-4-methyl-1,2,4-triazole
CID 175875264
3-[(S)-fluoro-[(2R)-oxetan-2-yl]methyl]-4-methyl-1,2,4-triazole
CID 176090262
3-[(R)-fluoro-[(2R)-oxetan-2-yl]methyl]-4-methyl-1,2,4-triazole
CID 176090269
3-[Fluoro(oxetan-2-yl)methyl]-4-methyl-1,2,4-triazole
CID 176090273
4-Methyl-3-(oxolan-2-yl)-1,2,4-triazole
CID 115395251
3-(2-Methoxybutyl)-4-methyl-1,2,4-triazole
CID 168894089
3-[(3-Ethoxycyclobutyl)methyl]-4-methyl-1,2,4-triazole
CID 103167595
3-(3-Methoxybutyl)-4-methyl-1,2,4-triazole
CID 104161887
4-Ethyl-3-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 115394842
4-Methyl-3-(oxan-2-ylmethyl)-1,2,4-triazole
CID 115395313
4-Methyl-3-(5-methyloxolan-2-yl)-1,2,4-triazole
CID 115395381
4-Methyl-3-(oxolan-2-ylmethyl)-1,2,4-triazole
CID 115395407

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-fluoro-[(2S)-oxetan-2-yl]methyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(S)-fluoro-[(2S)-oxetan-2-yl]methyl]-4-methyl-1,2,4-triazole (CID 175875307) is 3-[(S)-fluoro-[(2S)-oxetan-2-yl]methyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(S)-fluoro-[(2S)-oxetan-2-yl]methyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(S)-fluoro-[(2S)-oxetan-2-yl]methyl]-4-methyl-1,2,4-triazole is Cn1cnnc1[C@H](F)[C@@H]1CCO1.
What is the InChIKey of 3-[(S)-fluoro-[(2S)-oxetan-2-yl]methyl]-4-methyl-1,2,4-triazole?
The InChIKey is GKKLODQWABKOQG-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H10FN3O/c1-11-4-9-10-7(11)6(8)5-2-3-12-5/h4-6H,2-3H2,1H3/t5-,6+/m0/s1.
What are the key properties of 3-[(S)-fluoro-[(2S)-oxetan-2-yl]methyl]-4-methyl-1,2,4-triazole?
3-[(S)-fluoro-[(2S)-oxetan-2-yl]methyl]-4-methyl-1,2,4-triazole has a molecular weight of 171.17 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-fluoro-[(2S)-oxetan-2-yl]methyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 175875307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).