[4-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid

C15H14BN3O2 — CID 44518171

IUPAC[4-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid
SMILESOB(O)c1ccc(Cn2cc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C15H14BN3O2/c20-16(21)14-8-6-12(7-9-14)10-19-11-15(17-18-19)13-4-2-1-3-5-13/h1-9,11,20-21H,10H2
InChIKeyXKBWRDHZSLMVFA-UHFFFAOYSA-N
MW279.11 g/mol
LogP0.67
Rot. Bonds4

About [4-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid

[4-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid (PubChem CID 44518171) has the molecular formula C15H14BN3O2 and a molecular weight of 279.11 g/mol. Its IUPAC name is [4-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid
PubChem CID44518171
Molecular FormulaC15H14BN3O2
Molecular Weight279.11 g/mol
Exact Mass279.12
IUPAC Name[4-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid
SMILESOB(O)c1ccc(Cn2cc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C15H14BN3O2/c20-16(21)14-8-6-12(7-9-14)10-19-11-15(17-18-19)13-4-2-1-3-5-13/h1-9,11,20-21H,10H2
InChIKeyXKBWRDHZSLMVFA-UHFFFAOYSA-N
XLogP0.67
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.11
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [4-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid (CID 44518171) is [4-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [4-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid is OB(O)c1ccc(Cn2cc(-c3ccccc3)nn2)cc1.
What is the InChIKey of [4-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid?
The InChIKey is XKBWRDHZSLMVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BN3O2/c20-16(21)14-8-6-12(7-9-14)10-19-11-15(17-18-19)13-4-2-1-3-5-13/h1-9,11,20-21H,10H2.
What are the key properties of [4-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid?
[4-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid has a molecular weight of 279.11 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 44518171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).