[3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid

C10H11BFN3O2S — CID 104603625

IUPAC[3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid
SMILESCn1ncnc1SCc1cc(F)cc(B(O)O)c1
InChIInChI=1S/C10H11BFN3O2S/c1-15-10(13-6-14-15)18-5-7-2-8(11(16)17)4-9(12)3-7/h2-4,6,16-17H,5H2,1H3
InChIKeyBWUQHMZXESRTIP-UHFFFAOYSA-N
MW267.09 g/mol
LogP-0.07
Rot. Bonds4

About [3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid

[3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid (PubChem CID 104603625) has the molecular formula C10H11BFN3O2S and a molecular weight of 267.09 g/mol. Its IUPAC name is [3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid
PubChem CID104603625
Molecular FormulaC10H11BFN3O2S
Molecular Weight267.09 g/mol
Exact Mass267.06
IUPAC Name[3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid
SMILESCn1ncnc1SCc1cc(F)cc(B(O)O)c1
InChIInChI=1S/C10H11BFN3O2S/c1-15-10(13-6-14-15)18-5-7-2-8(11(16)17)4-9(12)3-7/h2-4,6,16-17H,5H2,1H3
InChIKeyBWUQHMZXESRTIP-UHFFFAOYSA-N
XLogP-0.07
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.09
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid (CID 104603625) is [3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid is Cn1ncnc1SCc1cc(F)cc(B(O)O)c1.
What is the InChIKey of [3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid?
The InChIKey is BWUQHMZXESRTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BFN3O2S/c1-15-10(13-6-14-15)18-5-7-2-8(11(16)17)4-9(12)3-7/h2-4,6,16-17H,5H2,1H3.
What are the key properties of [3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid?
[3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid has a molecular weight of 267.09 g/mol, XLogP of -0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]boronic acid is sourced from PubChem (CID 104603625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).