3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole

C15H23BFN3O2S — CID 171113820

IUPAC3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nnc(C2CC(=C(F)B3OC(C)(C)C(C)(C)O3)C2)n1C
InChIInChI=1S/C15H23BFN3O2S/c1-14(2)15(3,4)22-16(21-14)11(17)9-7-10(8-9)12-18-19-13(23-6)20(12)5/h10H,7-8H2,1-6H3/b11-9-
InChIKeyMOAHMVGELRRFOL-LUAWRHEFSA-N
MW339.25 g/mol
LogP3.27
Rot. Bonds3

About 3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole

3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole (PubChem CID 171113820) has the molecular formula C15H23BFN3O2S and a molecular weight of 339.25 g/mol. Its IUPAC name is 3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole
PubChem CID171113820
Molecular FormulaC15H23BFN3O2S
Molecular Weight339.25 g/mol
Exact Mass339.16
IUPAC Name3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nnc(C2CC(=C(F)B3OC(C)(C)C(C)(C)O3)C2)n1C
InChIInChI=1S/C15H23BFN3O2S/c1-14(2)15(3,4)22-16(21-14)11(17)9-7-10(8-9)12-18-19-13(23-6)20(12)5/h10H,7-8H2,1-6H3/b11-9-
InChIKeyMOAHMVGELRRFOL-LUAWRHEFSA-N
XLogP3.27
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.25
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(2,4-difluorophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112630
2-[[3-[(4-chlorophenoxy)methyl]cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113686
2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptane-6-carboxylic acid
CID 171113403
cyclopentyl-[(2S)-2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 7451468
1-benzyl-3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine
CID 171111962
methyl 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentyl]acetate
CID 171113528
N-[(1S,2S)-2-methylcyclohexyl]-2-[(3S)-3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
CID 7451183
2-(1,3-benzodioxol-5-yl)-1-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 6489327
4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-(1-phenylethyl)piperidine
CID 171114588
2-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 3231966
3-(chloromethyl)-4-methyl-5-methylsulfanyl-1,2,4-triazole
CID 23462213
2-[[2-(cyclopropylmethyl)cyclopentylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114503

Frequently Asked Questions

What is the IUPAC name of 3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole (CID 171113820) is 3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole is CSc1nnc(C2CC(=C(F)B3OC(C)(C)C(C)(C)O3)C2)n1C.
What is the InChIKey of 3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is MOAHMVGELRRFOL-LUAWRHEFSA-N. The full InChI is InChI=1S/C15H23BFN3O2S/c1-14(2)15(3,4)22-16(21-14)11(17)9-7-10(8-9)12-18-19-13(23-6)20(12)5/h10H,7-8H2,1-6H3/b11-9-.
What are the key properties of 3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole?
3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 339.25 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 171113820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).