[3-(4-thiophen-3-yltriazol-1-yl)phenyl]boronic acid

C12H10BN3O2S — CID 164887536

IUPAC[3-(4-thiophen-3-yltriazol-1-yl)phenyl]boronic acid
SMILESOB(O)c1cccc(-n2cc(-c3ccsc3)nn2)c1
InChIInChI=1S/C12H10BN3O2S/c17-13(18)10-2-1-3-11(6-10)16-7-12(14-15-16)9-4-5-19-8-9/h1-8,17-18H
InChIKeyGPHQNHVYKQPXBD-UHFFFAOYSA-N
MW271.11 g/mol
LogP0.68
Rot. Bonds3

About [3-(4-thiophen-3-yltriazol-1-yl)phenyl]boronic acid

[3-(4-thiophen-3-yltriazol-1-yl)phenyl]boronic acid (PubChem CID 164887536) has the molecular formula C12H10BN3O2S and a molecular weight of 271.11 g/mol. Its IUPAC name is [3-(4-thiophen-3-yltriazol-1-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(4-thiophen-3-yltriazol-1-yl)phenyl]boronic acid
PubChem CID164887536
Molecular FormulaC12H10BN3O2S
Molecular Weight271.11 g/mol
Exact Mass271.06
IUPAC Name[3-(4-thiophen-3-yltriazol-1-yl)phenyl]boronic acid
SMILESOB(O)c1cccc(-n2cc(-c3ccsc3)nn2)c1
InChIInChI=1S/C12H10BN3O2S/c17-13(18)10-2-1-3-11(6-10)16-7-12(14-15-16)9-4-5-19-8-9/h1-8,17-18H
InChIKeyGPHQNHVYKQPXBD-UHFFFAOYSA-N
XLogP0.68
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 50.68
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-(4-thiophen-3-yltriazol-1-yl)phenyl]boronic acid?
The IUPAC name of [3-(4-thiophen-3-yltriazol-1-yl)phenyl]boronic acid (CID 164887536) is [3-(4-thiophen-3-yltriazol-1-yl)phenyl]boronic acid.
What is the SMILES notation for [3-(4-thiophen-3-yltriazol-1-yl)phenyl]boronic acid?
The canonical SMILES for [3-(4-thiophen-3-yltriazol-1-yl)phenyl]boronic acid is OB(O)c1cccc(-n2cc(-c3ccsc3)nn2)c1.
What is the InChIKey of [3-(4-thiophen-3-yltriazol-1-yl)phenyl]boronic acid?
The InChIKey is GPHQNHVYKQPXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BN3O2S/c17-13(18)10-2-1-3-11(6-10)16-7-12(14-15-16)9-4-5-19-8-9/h1-8,17-18H.
What are the key properties of [3-(4-thiophen-3-yltriazol-1-yl)phenyl]boronic acid?
[3-(4-thiophen-3-yltriazol-1-yl)phenyl]boronic acid has a molecular weight of 271.11 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-thiophen-3-yltriazol-1-yl)phenyl]boronic acid is sourced from PubChem (CID 164887536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).