[4-[1-(3,5-dihydroxyphenyl)triazol-4-yl]phenyl]boronic acid

C14H12BN3O4 — CID 50923595

IUPAC[4-[1-(3,5-dihydroxyphenyl)triazol-4-yl]phenyl]boronic acid
SMILESOB(O)c1ccc(-c2cn(-c3cc(O)cc(O)c3)nn2)cc1
InChIInChI=1S/C14H12BN3O4/c19-12-5-11(6-13(20)7-12)18-8-14(16-17-18)9-1-3-10(4-2-9)15(21)22/h1-8,19-22H
InChIKeyGXXBAFGTYLYMBP-UHFFFAOYSA-N
MW297.08 g/mol
LogP0.03
Rot. Bonds3

About [4-[1-(3,5-dihydroxyphenyl)triazol-4-yl]phenyl]boronic acid

[4-[1-(3,5-dihydroxyphenyl)triazol-4-yl]phenyl]boronic acid (PubChem CID 50923595) has the molecular formula C14H12BN3O4 and a molecular weight of 297.08 g/mol. Its IUPAC name is [4-[1-(3,5-dihydroxyphenyl)triazol-4-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[1-(3,5-dihydroxyphenyl)triazol-4-yl]phenyl]boronic acid
PubChem CID50923595
Molecular FormulaC14H12BN3O4
Molecular Weight297.08 g/mol
Exact Mass297.09
IUPAC Name[4-[1-(3,5-dihydroxyphenyl)triazol-4-yl]phenyl]boronic acid
SMILESOB(O)c1ccc(-c2cn(-c3cc(O)cc(O)c3)nn2)cc1
InChIInChI=1S/C14H12BN3O4/c19-12-5-11(6-13(20)7-12)18-8-14(16-17-18)9-1-3-10(4-2-9)15(21)22/h1-8,19-22H
InChIKeyGXXBAFGTYLYMBP-UHFFFAOYSA-N
XLogP0.03
TPSA111.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.08
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 [4-[1-(3,5-dihydroxyphenyl)triazol-4-yl]phenyl]boronic acid?
The IUPAC name of [4-[1-(3,5-dihydroxyphenyl)triazol-4-yl]phenyl]boronic acid (CID 50923595) is [4-[1-(3,5-dihydroxyphenyl)triazol-4-yl]phenyl]boronic acid.
What is the SMILES notation for [4-[1-(3,5-dihydroxyphenyl)triazol-4-yl]phenyl]boronic acid?
The canonical SMILES for [4-[1-(3,5-dihydroxyphenyl)triazol-4-yl]phenyl]boronic acid is OB(O)c1ccc(-c2cn(-c3cc(O)cc(O)c3)nn2)cc1.
What is the InChIKey of [4-[1-(3,5-dihydroxyphenyl)triazol-4-yl]phenyl]boronic acid?
The InChIKey is GXXBAFGTYLYMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BN3O4/c19-12-5-11(6-13(20)7-12)18-8-14(16-17-18)9-1-3-10(4-2-9)15(21)22/h1-8,19-22H.
What are the key properties of [4-[1-(3,5-dihydroxyphenyl)triazol-4-yl]phenyl]boronic acid?
[4-[1-(3,5-dihydroxyphenyl)triazol-4-yl]phenyl]boronic acid has a molecular weight of 297.08 g/mol, XLogP of 0.03, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3,5-dihydroxyphenyl)triazol-4-yl]phenyl]boronic acid is sourced from PubChem (CID 50923595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).